2-(4-chloro-3-nitrobenzenesulfonamido)acetic acid

• ChemBase ID: 231427
• Molecular Formular: C8H7ClN2O6S
• Molecular Mass: 294.66898
• Monoisotopic Mass: 293.97133463
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H7ClN2O6S/c9-6-2-1-5(3-7(6)11(14)15)18(16,17)10-4-8(12)13/h1-3,10H,4H2,(H,12,13)
• InChIKey: FWAPCHUYXUQEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-nitrobenzenesulfonamido)acetic acid
• IUPAC Traditional name: 4-chloro-3-nitrobenzenesulfonamidoacetic acid
• Synonyms: (4-Chloro-3-nitro-benzenesulfonylamino)-acetic acid

Database IDs

• MDL Number: MFCD03968140
• PubChem SID: 164287337
• PubChem CID: 5004920

CALCULATED PROPERTIES

• Acid pKa: 2.1892693
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2807655
• LogD (pH = 7.4): -2.701647
• Log P: 0.8249648
• Molar Refractivity: 61.3267 cm^3
• Polarizability: 23.9982 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.698

Product Information

• Purity: 95%