2,3-dihydro-1,4-benzodioxine-6-sulfonamide

• ChemBase ID: 113155
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: S(=O)(=O)(c1cc2c(OCCO2)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C8H9NO4S/c9-14(10,11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H2,9,10,11)
• InChIKey: OAMPULWQGDEOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• Synonyms: 2,3-Dihydro-benzo[1,4]dioxine-6-sulfonic acid amide

Database IDs

• CAS Number: 90222-81-4
• MDL Number: MFCD00704682
• PubChem SID: 162098322
• PubChem CID: 2769942

CALCULATED PROPERTIES

• Acid pKa: 10.311764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09240317
• LogD (pH = 7.4): 0.09193798
• Log P: 0.09240911
• Molar Refractivity: 49.1733 cm^3
• Polarizability: 20.016739 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Partition Coefficient: 0.495
• Hydrophobicity(logP): 0.506

Product Information

• Purity: 95%; 95+%