4,4'-Sulfonyldiphenol

Details

• Internal ID: 39da2419-b6f1-4ce5-b9a7-9c2751040da5
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzenesulfonyl compounds
• IUPAC Name: 4-(4-hydroxyphenyl)sulfonylphenol
• SMILES (Canonical): C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O
• SMILES (Isomeric): C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O
• InChI: InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
• InChI Key: VPWNQTHUCYMVMZ-UHFFFAOYSA-N
• Popularity: 1,920 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₄S
• Molecular Weight: 250.27 g/mol
• Exact Mass: 250.02997997 g/mol
• Topological Polar Surface Area (TPSA): 83.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 80-09-1
• Bisphenol S
• Bis(4-hydroxyphenyl) sulfone
• Phenol, 4,4'-sulfonylbis-
• 4,4'-Dihydroxydiphenyl sulfone
• 4-(4-hydroxyphenyl)sulfonylphenol
• 4-Hydroxyphenyl sulfone
• Bis(p-hydroxyphenyl) sulfone
• 4,4'-Sulfonylbisphenol
• Diphone C
• Bis(4-hydroxyphenyl)sulfone
• 4,4-Sulfonyldiphenol
• 4,4'-Bisphenol S
• 1,1'-Sulfonylbis(4-hydroxybenzene)
• Bis(p-hydroxyphenyl)sulfone
• BPS 1
• P,P'-Dihydroxydiphenyl sulfone
• Sulphonylbisphenol
• NSC 8712
• PHENOL, 4,4'-SULFONYLDI-
• NSC 683541
• 4-[(4-hydroxyphenyl)sulfonyl]phenol
• 3OX4RR782R
• DTXSID3022409
• 4,4'-dihydroxy diphenyl sulfone
• CHEBI:34372
• NSC8712
• 4-(4-hydroxyphenylsulfonyl)phenol
• NSC-8712
• 1,1'-Sulfonylbis[4-hydroxybenzene]
• NSC683541
• NSC-683541
• DTXCID602409
• 4,4'-Sulphonyldiphenol
• CAS-80-09-1
• CCRIS 2647
• C12H10O4S
• EINECS 201-250-5
• bisphenols
• BRN 2052954
• UNII-3OX4RR782R
• AI3-08667
• 4,4'-Dihydroxydiphenyl sulphone
• HSDB 8087
• 4-(4-hydroxybenzenesulfonyl)phenol
• DHDPhS
• MFCD00002350
• BISPHENOL-S
• Phenol,4'-sulfonylbis-
• WLN: QR DSWR DQ
• Bisphenol S (4,4')
• ChemDiv3_000253
• EC 201-250-5
• 4,4'-Sulfonylbis[phenol]
• Cambridge id 5137133
• di-(4-Hydroxyphenyl)sulfone
• Oprea1_709121
• SCHEMBL18838
• 4-06-00-05809 (Beilstein Handbook Reference)
• MLS001195068
• BIDD:ER0209
• bis(4-hydroxylphenyl) sulfone
• 4,4'-Dihydroxydiphenylsulphone
• 4,4'-dihydroxy diphenylsulfone
• CHEMBL384441
• 4,4'-Sulfonyldiphenol, 98%
• BP_06 (BPS)
• 4,4'-dihydroxy diphenyl sulphone
• Bisphenol??S, analytical standard
• HMS2866C04
• AMY40793
• EINECS 247-158-9
• Tox21_201743
• Tox21_302843
• NSC 57909
• AKOS000119535
• BIS(4-HYDROXY(PHENYL))SULFONE
• BIS(4-HYDROXY(PHENYL))SULPHONE
• CS-W012643
• DS-5781
• IDI1_019571
• NCGC00164029-01
• NCGC00164029-02
• NCGC00256437-01
• NCGC00259292-01
• AC-11720
• SMR000554491
• B0495
• EU-0066997
• FT-0623040
• 1, 1'-SULFONYLBIS(4-HYDROXYBENZENE)
• EN300-18083
• E82999
• AB00275288-05
• A839834
• Q418379
• W-104249
• Z57158549
• F0266-0794
• 4,4'-Dihydroxydiphenylsulfone; Bis(4-hydroxyphenyl) sulfone; Bisphenol S; SDP
• 25641-61-6
• 6JD
• InChI=1/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9499	94.99%
Caco-2	+	0.5307	53.07%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6092	60.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9316	93.16%
OATP1B3 inhibitior	+	0.9356	93.56%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7691	76.91%
P-glycoprotein inhibitior	-	0.9487	94.87%
P-glycoprotein substrate	-	0.9912	99.12%
CYP3A4 substrate	-	0.7746	77.46%
CYP2C9 substrate	-	0.5796	57.96%
CYP2D6 substrate	-	0.6834	68.34%
CYP3A4 inhibition	-	0.8648	86.48%
CYP2C9 inhibition	+	0.7053	70.53%
CYP2C19 inhibition	+	0.5446	54.46%
CYP2D6 inhibition	-	0.9276	92.76%
CYP1A2 inhibition	-	0.5463	54.63%
CYP2C8 inhibition	-	0.9342	93.42%
CYP inhibitory promiscuity	-	0.6482	64.82%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	+	0.6012	60.12%
Carcinogenicity (trinary)	Non-required	0.6177	61.77%
Eye corrosion	+	0.4852	48.52%
Eye irritation	+	0.9856	98.56%
Skin irritation	-	0.7282	72.82%
Skin corrosion	-	0.9154	91.54%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8901	89.01%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8411	84.11%
Respiratory toxicity	-	0.9556	95.56%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.6202	62.02%
Acute Oral Toxicity (c)	III	0.8171	81.71%
Estrogen receptor binding	+	0.8906	89.06%
Androgen receptor binding	+	0.8703	87.03%
Thyroid receptor binding	-	0.5777	57.77%
Glucocorticoid receptor binding	+	0.6457	64.57%
Aromatase binding	+	0.7087	70.87%
PPAR gamma	-	0.5346	53.46%
Honey bee toxicity	-	0.9257	92.57%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9928	99.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.06%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.33%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	82.30%	94.73%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.45%	93.10%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.34%	91.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6626
• LOTUS: LTS0015136
• wikiData: Q418379