2-(4-carboxybenzenesulfonamido)benzoic acid

• ChemBase ID: 228772
• Molecular Formular: C14H11NO6S
• Molecular Mass: 321.30524
• Monoisotopic Mass: 321.03070808
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C14H11NO6S/c16-13(17)9-5-7-10(8-6-9)22(20,21)15-12-4-2-1-3-11(12)14(18)19/h1-8,15H,(H,16,17)(H,18,19)
• InChIKey: GQROLTMRNWCZJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-carboxybenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 2-(4-carboxybenzenesulfonamido)benzoic acid
• Synonyms: 2-{[(4-carboxyphenyl)sulfonyl]aminobenzoic acid

Database IDs

• MDL Number: MFCD01033229
• PubChem SID: 164284682
• PubChem CID: 763907

CALCULATED PROPERTIES

• Acid pKa: 3.4103622
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.664252
• LogD (pH = 7.4): -4.7621765
• Log P: 1.7760769
• Molar Refractivity: 77.4026 cm^3
• Polarizability: 29.977705 Å^3
• Polar Surface Area: 120.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 3.242

Product Information

• Purity: 95%