3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

• ChemBase ID: 253390
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(c1cc2c(OCCCO2)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C9H11NO4S/c10-15(11,12)7-2-3-8-9(6-7)14-5-1-4-13-8/h2-3,6H,1,4-5H2,(H2,10,11,12)
• InChIKey: KWLFDTPZYMAIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• Synonyms: 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

Database IDs

• MDL Number: MFCD07774225
• PubChem SID: 164309300
• PubChem CID: 8317964

CALCULATED PROPERTIES

• Acid pKa: 10.316453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15236297
• LogD (pH = 7.4): 0.15190278
• Log P: 0.15236884
• Molar Refractivity: 54.0387 cm^3
• Polarizability: 21.839071 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.665

Product Information

• Purity: 95%