2-Sulfobenzoic anhydride

Details

• Internal ID: af02f9ec-21e4-4400-a27e-91656e17fce0
• Taxonomy: Organoheterocyclic compounds > Benzoxathioles
• IUPAC Name: 1,1-dioxo-2,1lambda6-benzoxathiol-3-one
• SMILES (Canonical): C1=CC=C2C(=C1)C(=O)OS2(=O)=O
• SMILES (Isomeric): C1=CC=C2C(=C1)C(=O)OS2(=O)=O
• InChI: InChI=1S/C7H4O4S/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H
• InChI Key: NCYNKWQXFADUOZ-UHFFFAOYSA-N
• Popularity: 19 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₄O₄S
• Molecular Weight: 184.17 g/mol
• Exact Mass: 183.98302978 g/mol
• Topological Polar Surface Area (TPSA): 68.80 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.55
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 2-Sulfobenzoic acid cyclic anhydride
• o-Sulfobenzoic acid anhydride
• o-Sulfobenzoic anhydride
• o-Sulfobenzoic acid, cyclic anhydride
• Benzoic acid, o-sulfo-, cyclic anhydride
• Benzoic acid, 2-sulfo-, cyclic anhydride
• 0SWH68IQ5W
• RefChem:483567
• 2-sulfobenzoic cyclic anhydride
• 2-Sulfobenzoic anhydride
• Sulfobenzoic anhydride
• 3H-Benzo[c][1,2]oxathiol-3-one 1,1-dioxide
• 3H-2,1-Benzoxathiol-3-one, 1,1-dioxide
• MFCD00005879
• 2,1-Benzoxathiol-3-one-1,1-dioxide
• 1,1-dioxo-2,1lambda6-benzoxathiol-3-one
• NSC 11208
• NSC11208
• NSC-11208
• NSC-49162
• 3H-2,1-benzoxathiol-3-one 1,1-dioxide
• 3H-2, 1,1-dioxide
• benzo[c]1,2-oxathiolene-1,1,3-trione
• C7H4O4S
• 2-Sulfobenzoicanhydride
• 2-Sulphobenzoic anhydride
• UNII-0SWH68IQ5W
• Sulfobenzoicanhydride
• EINECS 201-322-6
• SCHEMBL111049
• DTXSID4038681
• SCHEMBL30006698
• 1,1-dioxobenzo[c]oxathiol-3-one
• BCP26935
• NSC49162
• o-Sulfobenzoic acid cyclic anhydride
• SBB066363
• AKOS000121535
• BENZOIC ACID,2-SULFO,ANHYDRIDE
• FS-4037
• FS32405
• 2-SULFOBENZOIC ACID CYCLOANHYDRIDE
• AC-18348
• SY048487
• 1,1-dioxo-2,1$l^{6}-benzoxathiol-3-one
• 3H-2,1lambda6-benzoxathiole-1,1,3-trione
• CS-0066044
• NS00038106
• ST50825213
• EN300-18015
• D73341
• F046968
• 3H-2,1-Benzoxathiol-3-one, 1,1-dioxide (9CI)
• Q27037740
• F0777-0781
• 2-Sulfobenzoic acid cyclic anhydride, technical grade, 90%
• 2-Sulfobenzoic acid cyclic anhydride, suitable for Hematology & Histology
• InChI=1/C7H4O4S/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9251	92.51%
Caco-2	+	0.7670	76.70%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.9286	92.86%
Subcellular localzation	Lysosomes	0.3759	37.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9191	91.91%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9687	96.87%
P-glycoprotein inhibitior	-	0.9852	98.52%
P-glycoprotein substrate	-	0.9804	98.04%
CYP3A4 substrate	-	0.6997	69.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8255	82.55%
CYP3A4 inhibition	-	0.9029	90.29%
CYP2C9 inhibition	-	0.6164	61.64%
CYP2C19 inhibition	-	0.7599	75.99%
CYP2D6 inhibition	-	0.9153	91.53%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.9465	94.65%
CYP inhibitory promiscuity	-	0.9629	96.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6617	66.17%
Carcinogenicity (trinary)	Non-required	0.6357	63.57%
Eye corrosion	-	0.7744	77.44%
Eye irritation	+	0.9867	98.67%
Skin irritation	-	0.7070	70.70%
Skin corrosion	-	0.8440	84.40%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7964	79.64%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.7256	72.56%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.7680	76.80%
Acute Oral Toxicity (c)	III	0.6523	65.23%
Estrogen receptor binding	-	0.9434	94.34%
Androgen receptor binding	-	0.7692	76.92%
Thyroid receptor binding	-	0.8184	81.84%
Glucocorticoid receptor binding	-	0.9657	96.57%
Aromatase binding	-	0.7724	77.24%
PPAR gamma	-	0.8739	87.39%
Honey bee toxicity	-	0.8882	88.82%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9892	98.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.41%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.75%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	88.52%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.88%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.19%	82.69%

Plants that contains it

• Syzygium aromaticum

Cross-Links

• PubChem: 65729
• NPASS: NPC183860