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

• ChemBase ID: 239577
• Molecular Formular: C15H13NO6S
• Molecular Mass: 335.33182
• Monoisotopic Mass: 335.04635814
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)NCc1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H13NO6S/c17-15(18)11-2-1-3-12(7-11)23(19,20)16-8-10-4-5-13-14(6-10)22-9-21-13/h1-7,16H,8-9H2,(H,17,18)
• InChIKey: IVKGDDMNFZIGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2H-1,3-benzodioxol-5-ylmethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(2H-1,3-benzodioxol-5-ylmethyl)sulfamoyl]benzoic acid
• Synonyms: 3-{[(1,3-benzodioxol-5-ylmethyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD03957023
• PubChem SID: 164295487
• PubChem CID: 2412063

CALCULATED PROPERTIES

• Acid pKa: 3.7452722
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.053169414
• LogD (pH = 7.4): -1.4790199
• Log P: 1.8082422
• Molar Refractivity: 80.7483 cm^3
• Polarizability: 31.934282 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 2.465

Product Information

• Purity: 95%