2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}acetic acid

• ChemBase ID: 266467
• Molecular Formular: C10H9ClO3S
• Molecular Mass: 244.69466
• Monoisotopic Mass: 243.99609283
• SMILES: C(=O)(O)CSCC(=O)c1ccc(cc1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)CSCC(=O)O
• InChI: InChI=1S/C10H9ClO3S/c11-8-3-1-7(2-4-8)9(12)5-15-6-10(13)14/h1-4H,5-6H2,(H,13,14)
• InChIKey: JIYHIZUYCBNBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}acetic acid
• Synonyms: 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD04067646
• PubChem SID: 164322377
• PubChem CID: 4195782

CALCULATED PROPERTIES

• Acid pKa: 3.5702052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.008925714
• LogD (pH = 7.4): -1.4380442
• Log P: 1.9151621
• Molar Refractivity: 59.978 cm^3
• Polarizability: 23.264893 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.954

Product Information

• Purity: 95%