2H-1,3-benzodioxole-5-sulfonamide

• ChemBase ID: 246931
• Molecular Formular: C7H7NO4S
• Molecular Mass: 201.19978
• Monoisotopic Mass: 201.00957871
• SMILES: S(=O)(=O)(c1cc2c(OCO2)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C7H7NO4S/c8-13(9,10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H2,8,9,10)
• InChIKey: JHTLPSNDZNHQDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxole-5-sulfonamide
• IUPAC Traditional name: 2H-1,3-benzodioxole-5-sulfonamide
• Synonyms: 2H-1,3-benzodioxole-5-sulfonamide

Database IDs

• MDL Number: MFCD11650801
• PubChem SID: 164302841
• PubChem CID: 192809

CALCULATED PROPERTIES

• Acid pKa: 10.259745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20250337
• LogD (pH = 7.4): 0.20197903
• Log P: 0.20251006
• Molar Refractivity: 43.9828 cm^3
• Polarizability: 18.196049 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 0.547

Product Information

• Purity: 95%