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

• ChemBase ID: 43382
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: S(=O)(=O)(c1cc2c(OCC2)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C8H9NO3S/c9-13(10,11)7-1-2-8-6(5-7)3-4-12-8/h1-2,5H,3-4H2,(H2,9,10,11)
• InChIKey: YSWWLKULIVOPEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-5-sulfonamide
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-5-sulfonamide
• Synonyms: 2,3-Dihydrobenzo[b]furan-5-sulphonamide; 2,3-Dihydro-1-benzofuran-5-sulfonamide

Database IDs

• CAS Number: 112894-47-0
• MDL Number: MFCD03069322
• PubChem SID: 162048145
• PubChem CID: 10899619

CALCULATED PROPERTIES

• Acid pKa: 10.518139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46149012
• LogD (pH = 7.4): 0.46120083
• Log P: 0.46149382
• Molar Refractivity: 47.9887 cm^3
• Polarizability: 19.211025 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166 °C; 164-166°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%