2-{[2-(4-chlorobenzenesulfonyl)ethyl]sulfanyl}acetic acid

• ChemBase ID: 82396
• Molecular Formular: C10H11ClO4S2
• Molecular Mass: 294.77494
• Monoisotopic Mass: 293.97872851
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)CCSCC(=O)O
• Canonical SMILES: OC(=O)CSCCS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClO4S2/c11-8-1-3-9(4-2-8)17(14,15)6-5-16-7-10(12)13/h1-4H,5-7H2,(H,12,13)
• InChIKey: IFJCOWCJLLWCQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-chlorobenzenesulfonyl)ethyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[2-(4-chlorobenzenesulfonyl)ethyl]sulfanyl}acetic acid
• Synonyms: 2-({2-[(4-chlorophenyl)sulphonyl]ethyl}thio)acetic acid; 2-({2-[(4-chlorophenyl)sulfonyl]ethyl}thio)acetic acid

Database IDs

• CAS Number: 175137-71-0
• MDL Number: MFCD00067898
• PubChem SID: 162069515
• PubChem CID: 2778486

CALCULATED PROPERTIES

• Acid pKa: 3.155472
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79020035
• LogD (pH = 7.4): -1.924145
• Log P: 1.5288068
• Molar Refractivity: 67.7279 cm^3
• Polarizability: 27.408865 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%