2-{[2-(benzenesulfonyl)ethyl]sulfanyl}acetic acid

• ChemBase ID: 82414
• Molecular Formular: C10H12O4S2
• Molecular Mass: 260.32988
• Monoisotopic Mass: 260.01770086
• SMILES: S(=O)(=O)(c1ccccc1)CCSCC(=O)O
• Canonical SMILES: OC(=O)CSCCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C10H12O4S2/c11-10(12)8-15-6-7-16(13,14)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)
• InChIKey: GYXHZRSOODGKOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(benzenesulfonyl)ethyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[2-(benzenesulfonyl)ethyl]sulfanyl}acetic acid
• Synonyms: 2-{[2-(phenylsulphonyl)ethyl]thio}acetic acid

Database IDs

• CAS Number: 175201-57-7
• MDL Number: MFCD00067910
• PubChem SID: 162069533
• PubChem CID: 2778512

CALCULATED PROPERTIES

• Acid pKa: 3.3319933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2276897
• LogD (pH = 7.4): -2.4943633
• Log P: 0.9247621
• Molar Refractivity: 62.9231 cm^3
• Polarizability: 25.467808 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true