2-[(2-chlorophenyl)sulfanyl]acetic acid

• ChemBase ID: 233104
• Molecular Formular: C8H7ClO2S
• Molecular Mass: 202.65798
• Monoisotopic Mass: 201.98552814
• SMILES: S(c1c(Cl)cccc1)CC(=O)O
• Canonical SMILES: OC(=O)CSc1ccccc1Cl
• InChI: InChI=1S/C8H7ClO2S/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: DRTNNSJQBCUQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18619-18-6
• MDL Number: MFCD01910097
• PubChem SID: 164289014
• PubChem CID: 29153

CALCULATED PROPERTIES

• Acid pKa: 3.5759928
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4536482
• LogD (pH = 7.4): -0.9791102
• Log P: 2.372157
• Molar Refractivity: 49.8539 cm^3
• Polarizability: 19.489855 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.653

Product Information

• Purity: 95%