1,3-dihydro-2-benzofuran-5-sulfonamide

• ChemBase ID: 247255
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: S(=O)(=O)(c1cc2c(cc1)COC2)N
• Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)COC2
• InChI: InChI=1S/C8H9NO3S/c9-13(10,11)8-2-1-6-4-12-5-7(6)3-8/h1-3H,4-5H2,(H2,9,10,11)
• InChIKey: NCAGOQKFTHTONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13619893
• PubChem SID: 164303165
• PubChem CID: 49762881

CALCULATED PROPERTIES

• Acid pKa: 10.138594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20627178
• LogD (pH = 7.4): 0.20557891
• Log P: 0.20628062
• Molar Refractivity: 48.3376 cm^3
• Polarizability: 19.289003 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): -0.211

Product Information

• Purity: 95%