Erysulfone

Details

• Internal ID: 8c765696-4373-4554-9fbf-d8e6faee5178
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (5R)-5-(2-methylsulfonylethyl)oxolan-2-one
• SMILES (Canonical): CS(=O)(=O)CCC1CCC(=O)O1
• SMILES (Isomeric): CS(=O)(=O)CC[C@H]1CCC(=O)O1
• InChI: InChI=1S/C7H12O4S/c1-12(9,10)5-4-6-2-3-7(8)11-6/h6H,2-5H2,1H3/t6-/m1/s1
• InChI Key: JFRLEINDXGJNJV-ZCFIWIBFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₂O₄S
• Molecular Weight: 192.24 g/mol
• Exact Mass: 192.04563003 g/mol
• Topological Polar Surface Area (TPSA): 68.80 Ų
• XlogP: 0.00

Synonyms

• 98043-36-8
• (5R)-5-(2-methylsulfonylethyl)oxolan-2-one
• 6-Methylsulfonyl-4-hydroxyhexanoic acid lactone
• CHEMBL506212
• DTXSID50913494
• 5-[2-(Methanesulfonyl)ethyl]oxolan-2-one
• 2(3H)-Furanone, dihydro-5-(2-(methylsulfonyl)ethyl)-, (R)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	92.79%	95.56%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.95%	94.66%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.79%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.81%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.74%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.94%	96.38%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.73%	99.18%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.72%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.92%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	80.46%	92.50%

Plants that contains it

• Erysimum inconspicuum

Cross-Links

• PubChem: 127058
• LOTUS: LTS0082422
• wikiData: Q105216767