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

• ChemBase ID: 234687
• Molecular Formular: C10H10ClNO3S
• Molecular Mass: 259.7093
• Monoisotopic Mass: 259.00699187
• SMILES: C(=O)(Nc1ccc(Cl)cc1)CSCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)CSCC(=O)O
• InChI: InChI=1S/C10H10ClNO3S/c11-7-1-3-8(4-2-7)12-9(13)5-16-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
• InChIKey: FWDHMMXOGXPPLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00202278
• PubChem SID: 164290597
• PubChem CID: 1133326

CALCULATED PROPERTIES

• Acid pKa: 3.745002
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16010213
• LogD (pH = 7.4): -1.6915544
• Log P: 1.5952249
• Molar Refractivity: 64.4382 cm^3
• Polarizability: 24.428194 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.851

Product Information

• Purity: 95%