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

• ChemBase ID: 248199
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: S(=O)(=O)(c1cc2c(cc1Cl)OCCO2)N
• Canonical SMILES: Clc1cc2OCCOc2cc1S(=O)(=O)N
• InChI: InChI=1S/C8H8ClNO4S/c9-5-3-6-7(14-2-1-13-6)4-8(5)15(10,11)12/h3-4H,1-2H2,(H2,10,11,12)
• InChIKey: KUMAYJVVXGDCDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• IUPAC Traditional name: 7-chloro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• Synonyms: 7-chloro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

Database IDs

• MDL Number: MFCD18841925
• PubChem SID: 164304109
• PubChem CID: 62896121

CALCULATED PROPERTIES

• Acid pKa: 9.212098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6963791
• LogD (pH = 7.4): 0.6905736
• Log P: 0.6964538
• Molar Refractivity: 53.9781 cm^3
• Polarizability: 22.000507 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.042

Product Information

• Purity: 95%