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

• ChemBase ID: 228455
• Molecular Formular: C13H9ClN2O6S
• Molecular Mass: 356.73836
• Monoisotopic Mass: 355.9869847
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cccc1)c1cc([N+](=O)[O-])c(cc1)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C13H9ClN2O6S/c14-10-6-5-8(7-12(10)16(19)20)23(21,22)15-11-4-2-1-3-9(11)13(17)18/h1-7,15H,(H,17,18)
• InChIKey: NJTHPOSQGFJTDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00129907
• PubChem SID: 164284365
• PubChem CID: 106350

CALCULATED PROPERTIES

• Acid pKa: 4.033326
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.183532
• LogD (pH = 7.4): -0.60217035
• Log P: 2.6625228
• Molar Refractivity: 82.2759 cm^3
• Polarizability: 31.53725 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 3.99

Product Information

• Purity: 95%