2-(2-chlorobenzoylsulfanyl)acetic acid

• ChemBase ID: 60501
• Molecular Formular: C9H7ClO3S
• Molecular Mass: 230.66808
• Monoisotopic Mass: 229.98044276
• SMILES: c1(C(=O)SCC(=O)O)c(Cl)cccc1
• Canonical SMILES: OC(=O)CSC(=O)c1ccccc1Cl
• InChI: InChI=1S/C9H7ClO3S/c10-7-4-2-1-3-6(7)9(13)14-5-8(11)12/h1-4H,5H2,(H,11,12)
• InChIKey: VTGMOEUGKKXVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorobenzoylsulfanyl)acetic acid
• IUPAC Traditional name: (2-chlorobenzoylsulfanyl)acetic acid
• Synonyms: [(2-Chlorobenzoyl)thio]acetic acid

Database IDs

• MDL Number: MFCD09271332
• PubChem SID: 162026242
• PubChem CID: 16489183

CALCULATED PROPERTIES

• Acid pKa: 3.3068857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3257278
• LogD (pH = 7.4): -0.922587
• Log P: 2.5020463
• Molar Refractivity: 55.416 cm^3
• Polarizability: 21.487242 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false