7-chloro-3-methyl-1-benzothiophene-2-sulfonamide

• ChemBase ID: 237831
• Molecular Formular: C9H8ClNO2S2
• Molecular Mass: 261.74832
• Monoisotopic Mass: 260.96849818
• SMILES: c1(S(=O)(=O)N)sc2c(c1C)cccc2Cl
• Canonical SMILES: Clc1cccc2c1sc(c2C)S(=O)(=O)N
• InChI: InChI=1S/C9H8ClNO2S2/c1-5-6-3-2-4-7(10)8(6)14-9(5)15(11,12)13/h2-4H,1H3,(H2,11,12,13)
• InChIKey: BELBUHPBZKUZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-methyl-1-benzothiophene-2-sulfonamide
• IUPAC Traditional name: 7-chloro-3-methyl-1-benzothiophene-2-sulfonamide
• Synonyms: 7-chloro-3-methyl-1-benzothiophene-2-sulfonamide

Database IDs

• MDL Number: MFCD22375278
• PubChem SID: 164293741
• PubChem CID: 71756020

CALCULATED PROPERTIES

• Acid pKa: 9.07539
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.738661
• LogD (pH = 7.4): 2.730733
• Log P: 2.7387633
• Molar Refractivity: 60.5619 cm^3
• Polarizability: 25.48601 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 2.849

Product Information

• Purity: 95%