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

• ChemBase ID: 228451
• Molecular Formular: C13H10N2O7S
• Molecular Mass: 338.2927
• Monoisotopic Mass: 338.02087167
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cccc1)c1cc([N+](=O)[O-])c(cc1)O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1O)S(=O)(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C13H10N2O7S/c16-12-6-5-8(7-11(12)15(19)20)23(21,22)14-10-4-2-1-3-9(10)13(17)18/h1-7,14,16H,(H,17,18)
• InChIKey: KJEWEPKDQIOROF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02708220
• PubChem SID: 164284361
• PubChem CID: 3768669

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.008443
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.1508834
• LogD (pH = 7.4): -3.1403067
• Log P: 1.7549129
• Molar Refractivity: 79.452 cm^3
• Polarizability: 30.22022 Å^3
• Polar Surface Area: 149.52 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.076

Product Information

• Purity: 95%