2-(3-aminobenzenesulfonamido)benzoic acid

• ChemBase ID: 229466
• Molecular Formular: C13H12N2O4S
• Molecular Mass: 292.31038
• Monoisotopic Mass: 292.05177787
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cccc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C13H12N2O4S/c14-9-4-3-5-10(8-9)20(18,19)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,14H2,(H,16,17)
• InChIKey: GLOSXPMJTFDWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 2-(3-aminobenzenesulfonamido)benzoic acid
• Synonyms: 2-(3-Amino-benzenesulfonylamino)-benzoic acid

Database IDs

• CAS Number: 55990-13-1
• MDL Number: MFCD02704635
• PubChem SID: 164285376
• PubChem CID: 5000553

CALCULATED PROPERTIES

• Acid pKa: 4.040388
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.18854313
• LogD (pH = 7.4): -1.9340422
• Log P: 1.1830084
• Molar Refractivity: 74.8468 cm^3
• Polarizability: 28.710121 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 2.3

Product Information

• Purity: 95%