2-{[4-(ethanesulfonyl)phenyl]sulfanyl}benzoic acid

• ChemBase ID: 284972
• Molecular Formular: C15H14O4S2
• Molecular Mass: 322.39926
• Monoisotopic Mass: 322.03335093
• SMILES: S(=O)(=O)(c1ccc(Sc2c(C(=O)O)cccc2)cc1)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1)Sc1ccccc1C(=O)O
• InChI: InChI=1S/C15H14O4S2/c1-2-21(18,19)12-9-7-11(8-10-12)20-14-6-4-3-5-13(14)15(16)17/h3-10H,2H2,1H3,(H,16,17)
• InChIKey: YTHRMBWUTZGQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(ethanesulfonyl)phenyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[4-(ethanesulfonyl)phenyl]sulfanyl}benzoic acid
• Synonyms: 2-{[4-(ethanesulfonyl)phenyl]sulfanyl}benzoic acid

Database IDs

• MDL Number: MFCD13699460
• PubChem SID: 180670503
• PubChem CID: 43453330

CALCULATED PROPERTIES

• Acid pKa: 3.3161244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0013416
• LogD (pH = 7.4): -0.2537516
• Log P: 3.1688838
• Molar Refractivity: 84.6675 cm^3
• Polarizability: 33.12106 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.573

Product Information

• Purity: 95%