2-{[2-(4-chlorobenzenesulfonyl)ethyl]sulfanyl}ethan-1-ol

• ChemBase ID: 82422
• Molecular Formular: C10H13ClO3S2
• Molecular Mass: 280.79142
• Monoisotopic Mass: 279.99946396
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)CCSCCO
• Canonical SMILES: OCCSCCS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H13ClO3S2/c11-9-1-3-10(4-2-9)16(13,14)8-7-15-6-5-12/h1-4,12H,5-8H2
• InChIKey: OJFJFOGFPOGEAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-chlorobenzenesulfonyl)ethyl]sulfanyl}ethan-1-ol
• IUPAC Traditional name: 2-{[2-(4-chlorobenzenesulfonyl)ethyl]sulfanyl}ethanol
• Synonyms: 2-({2-[(4-chlorophenyl)sulphonyl]ethyl}thio)ethan-1-ol

Database IDs

• CAS Number: 175201-61-3
• MDL Number: MFCD00067915
• PubChem SID: 162069541
• PubChem CID: 2778526

CALCULATED PROPERTIES

• Acid pKa: 15.545782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.41237
• LogD (pH = 7.4): 1.41237
• Log P: 1.41237
• Molar Refractivity: 67.9912 cm^3
• Polarizability: 27.443449 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true