3-[(4-nitrophenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228418
• Molecular Formular: C13H10N2O6S
• Molecular Mass: 322.2933
• Monoisotopic Mass: 322.02595705
• SMILES: S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)NS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H10N2O6S/c16-13(17)9-2-1-3-12(8-9)22(20,21)14-10-4-6-11(7-5-10)15(18)19/h1-8,14H,(H,16,17)
• InChIKey: PRWBOHFORNIFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-nitrophenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(4-nitrophenyl)sulfamoyl]benzoic acid
• Synonyms: 3-(4-Nitro-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD02704642
• PubChem SID: 164284328
• PubChem CID: 4655305

CALCULATED PROPERTIES

• Acid pKa: 3.7435858
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2986688
• LogD (pH = 7.4): -1.4197371
• Log P: 2.058478
• Molar Refractivity: 77.4711 cm^3
• Polarizability: 29.539549 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.729

Product Information

• Purity: 95%