3-[(2H-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid

• ChemBase ID: 239417
• Molecular Formular: C14H11NO6S
• Molecular Mass: 321.30524
• Monoisotopic Mass: 321.03070808
• SMILES: S(=O)(=O)(Nc1cc2c(OCO2)cc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H11NO6S/c16-14(17)9-2-1-3-11(6-9)22(18,19)15-10-4-5-12-13(7-10)21-8-20-12/h1-7,15H,8H2,(H,16,17)
• InChIKey: MZAMQYQULKHFKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2H-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(2H-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid
• Synonyms: 3-[(1,3-benzodioxol-5-ylamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD06346210
• PubChem SID: 164295327
• PubChem CID: 2161805

CALCULATED PROPERTIES

• Acid pKa: 3.7436333
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.01641557
• LogD (pH = 7.4): -1.6519214
• Log P: 1.7417275
• Molar Refractivity: 75.9133 cm^3
• Polarizability: 30.10645 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 2.293

Product Information

• Purity: 95%