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

• ChemBase ID: 247016
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: S(=O)(=O)(c1cc2c(OC(C2)C)cc1)N
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)S(=O)(=O)N
• InChI: InChI=1S/C9H11NO3S/c1-6-4-7-5-8(14(10,11)12)2-3-9(7)13-6/h2-3,5-6H,4H2,1H3,(H2,10,11,12)
• InChIKey: LVQAHAKABSVXDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18844205
• PubChem SID: 164302926
• PubChem CID: 63612668

CALCULATED PROPERTIES

• Acid pKa: 10.511609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8780651
• LogD (pH = 7.4): 0.87777144
• Log P: 0.87806886
• Molar Refractivity: 52.4075 cm^3
• Polarizability: 21.038666 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.203

Product Information

• Purity: 95%