2-({[(2-chlorophenyl)carbamoyl]methyl}sulfanyl)acetic acid

• ChemBase ID: 41317
• Molecular Formular: C10H10ClNO3S
• Molecular Mass: 259.7093
• Monoisotopic Mass: 259.00699187
• SMILES: N(c1c(Cl)cccc1)C(=O)CSCC(=O)O
• Canonical SMILES: O=C(Nc1ccccc1Cl)CSCC(=O)O
• InChI: InChI=1S/C10H10ClNO3S/c11-7-3-1-2-4-8(7)12-9(13)5-16-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
• InChIKey: CRXHAKYJFNLMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2-chlorophenyl)carbamoyl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[(2-chlorophenyl)carbamoyl]methyl}sulfanyl)acetic acid
• Synonyms: 2-{[2-(2-chloroanilino)-2-oxoethyl]sulfanyl}acetic acid; 2-{[2-(2-Chloroanilino)-2-oxoethyl]-sulfanyl}acetic acid

Database IDs

• CAS Number: 338421-17-3
• MDL Number: MFCD00105057
• PubChem SID: 162046080
• PubChem CID: 340722

CALCULATED PROPERTIES

• Acid pKa: 3.6809478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22198696
• LogD (pH = 7.4): -1.7178285
• Log P: 1.5952249
• Molar Refractivity: 64.4382 cm^3
• Polarizability: 24.443777 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%