3-[(4-chlorophenyl)sulfanyl]-2-methylpropanoic acid

• ChemBase ID: 101934
• Molecular Formular: C10H11ClO2S
• Molecular Mass: 230.71114
• Monoisotopic Mass: 230.01682827
• SMILES: C(=O)(C(CSc1ccc(Cl)cc1)C)O
• Canonical SMILES: CC(C(=O)O)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClO2S/c1-7(10(12)13)6-14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
• InChIKey: ZSTRUEASXLQXCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)sulfanyl]-2-methylpropanoic acid
• IUPAC Traditional name: 3-[(4-chlorophenyl)sulfanyl]-2-methylpropanoic acid
• Synonyms: 3-[(4-chlorophenyl)thio]-2-methylpropanoic acid

Database IDs

• CAS Number: 254748-99-7
• MDL Number: MFCD01934442
• PubChem SID: 162088036
• PubChem CID: 2739473

CALCULATED PROPERTIES

• Acid pKa: 3.9816887
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8326422
• LogD (pH = 7.4): 0.19023347
• Log P: 3.359712
• Molar Refractivity: 59.0294 cm^3
• Polarizability: 23.134884 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%