2,3-dihydro-1,4-benzodioxine-5-sulfonamide

• ChemBase ID: 244322
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: S(=O)(=O)(c1c2c(OCCO2)ccc1)N
• Canonical SMILES: NS(=O)(=O)c1cccc2c1OCCO2
• InChI: InChI=1S/C8H9NO4S/c9-14(10,11)7-3-1-2-6-8(7)13-5-4-12-6/h1-3H,4-5H2,(H2,9,10,11)
• InChIKey: ATSDFKWVCBPSRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-5-sulfonamide
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-5-sulfonamide
• Synonyms: 2,3-dihydro-1,4-benzodioxine-5-sulfonamide

Database IDs

• PubChem SID: 164300232
• PubChem CID: 13455428

CALCULATED PROPERTIES

• Acid pKa: 9.520567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09237242
• LogD (pH = 7.4): 0.089506395
• Log P: 0.09240911
• Molar Refractivity: 49.1733 cm^3
• Polarizability: 20.019812 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.506

Product Information

• Purity: 95%