2-[(4-methanesulfonylphenyl)sulfanyl]benzoic acid

• ChemBase ID: 284925
• Molecular Formular: C14H12O4S2
• Molecular Mass: 308.37268
• Monoisotopic Mass: 308.01770086
• SMILES: S(=O)(=O)(c1ccc(Sc2c(C(=O)O)cccc2)cc1)C
• Canonical SMILES: OC(=O)c1ccccc1Sc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C14H12O4S2/c1-20(17,18)11-8-6-10(7-9-11)19-13-5-3-2-4-12(13)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: RCNODVTWXOKRAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methanesulfonylphenyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(4-methanesulfonylphenyl)sulfanyl]benzoic acid
• Synonyms: 2-[(4-methanesulfonylphenyl)sulfanyl]benzoic acid

Database IDs

• MDL Number: MFCD13678399
• PubChem SID: 180670456
• PubChem CID: 43388080

CALCULATED PROPERTIES

• Acid pKa: 3.3161285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49234825
• LogD (pH = 7.4): -0.7627479
• Log P: 2.6598868
• Molar Refractivity: 80.0019 cm^3
• Polarizability: 31.28532 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.044

Product Information

• Purity: 95%