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

• ChemBase ID: 274719
• Molecular Formular: C9H10ClNO3S
• Molecular Mass: 247.6986
• Monoisotopic Mass: 247.00699187
• SMILES: S(=O)(=O)(c1cc(c2c(c1)CC(O2)C)Cl)N
• Canonical SMILES: CC1Oc2c(C1)cc(cc2Cl)S(=O)(=O)N
• InChI: InChI=1S/C9H10ClNO3S/c1-5-2-6-3-7(15(11,12)13)4-8(10)9(6)14-5/h3-5H,2H2,1H3,(H2,11,12,13)
• InChIKey: IMERWYAAWSZQTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
• IUPAC Traditional name: 7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
• Synonyms: 7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide

Database IDs

• MDL Number: MFCD18917268
• PubChem SID: 164330629
• PubChem CID: 54593337

CALCULATED PROPERTIES

• Acid pKa: 9.832728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4820956
• LogD (pH = 7.4): 1.4806958
• Log P: 1.4821135
• Molar Refractivity: 57.2123 cm^3
• Polarizability: 22.997435 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.079

Product Information

• Purity: 95%