4-(2-methylsulfonylethylsulfanyl)benzoic acid

C10H12O4S2 — CID 60917284

IUPAC4-(2-methylsulfonylethylsulfanyl)benzoic acid
SMILESCS(=O)(=O)CCSc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H12O4S2/c1-16(13,14)7-6-15-9-4-2-8(3-5-9)10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKeyXDJJPMJOZZORCZ-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.52
Rot. Bonds5

About 4-(2-methylsulfonylethylsulfanyl)benzoic acid

4-(2-methylsulfonylethylsulfanyl)benzoic acid (PubChem CID 60917284) has the molecular formula C10H12O4S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-(2-methylsulfonylethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-(2-methylsulfonylethylsulfanyl)benzoic acid
PubChem CID60917284
Molecular FormulaC10H12O4S2
Molecular Weight260.34 g/mol
Exact Mass260.02
IUPAC Name4-(2-methylsulfonylethylsulfanyl)benzoic acid
SMILESCS(=O)(=O)CCSc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H12O4S2/c1-16(13,14)7-6-15-9-4-2-8(3-5-9)10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKeyXDJJPMJOZZORCZ-UHFFFAOYSA-N
XLogP1.52
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
CID 63658480
4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid
CID 106721836
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid
CID 60657009
2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 107282695
4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride
CID 174768545
4-(2-methylsulfonylethylsulfanyl)benzonitrile
CID 55027974
4-(2-acetamidoethylsulfanyl)benzoic acid
CID 43352424
4-(4-butylsulfanylphenyl)benzoic acid
CID 70387556
1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
CID 64662700
2-methyl-N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 63806927
4-(2-methylsulfonylethylsulfanyl)quinazoline-7-carboxylic acid
CID 63659719

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylethylsulfanyl)benzoic acid?
The IUPAC name of 4-(2-methylsulfonylethylsulfanyl)benzoic acid (CID 60917284) is 4-(2-methylsulfonylethylsulfanyl)benzoic acid.
What is the SMILES notation for 4-(2-methylsulfonylethylsulfanyl)benzoic acid?
The canonical SMILES for 4-(2-methylsulfonylethylsulfanyl)benzoic acid is CS(=O)(=O)CCSc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-methylsulfonylethylsulfanyl)benzoic acid?
The InChIKey is XDJJPMJOZZORCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S2/c1-16(13,14)7-6-15-9-4-2-8(3-5-9)10(11)12/h2-5H,6-7H2,1H3,(H,11,12).
What are the key properties of 4-(2-methylsulfonylethylsulfanyl)benzoic acid?
4-(2-methylsulfonylethylsulfanyl)benzoic acid has a molecular weight of 260.34 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylethylsulfanyl)benzoic acid is sourced from PubChem (CID 60917284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).