2-[(carbamoylmethyl)sulfanyl]benzoic acid

• ChemBase ID: 250731
• Molecular Formular: C9H9NO3S
• Molecular Mass: 211.23766
• Monoisotopic Mass: 211.03031415
• SMILES: c1(C(=O)O)c(SCC(=O)N)cccc1
• Canonical SMILES: NC(=O)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C9H9NO3S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H2,10,11)(H,12,13)
• InChIKey: CTLJJQVIQIPRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carbamoylmethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(carbamoylmethyl)sulfanyl]benzoic acid
• Synonyms: 2-[(2-amino-2-oxoethyl)thio]benzoic acid

Database IDs

• MDL Number: MFCD00031447
• PubChem SID: 164306641
• PubChem CID: 900960

CALCULATED PROPERTIES

• Acid pKa: 3.394573
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.47401
• LogD (pH = 7.4): -2.7855284
• Log P: 0.61875266
• Molar Refractivity: 54.1275 cm^3
• Polarizability: 20.641397 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 0.098

Product Information

• Purity: 95%