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

• ChemBase ID: 7367
• Molecular Formular: C9H8ClNO2S2
• Molecular Mass: 261.74832
• Monoisotopic Mass: 260.96849818
• SMILES: c1(C)c2c(sc1S(=O)(=O)N)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(C)c(s2)S(=O)(=O)N
• InChI: InChI=1S/C9H8ClNO2S2/c1-5-7-4-6(10)2-3-8(7)14-9(5)15(11,12)13/h2-4H,1H3,(H2,11,12,13)
• InChIKey: CGMQMZKLIJYAKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
• IUPAC Traditional name: 5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
• Synonyms: 5-Chloro-3-methylbenzo[b]thiophene-2-sulfonamide

Database IDs

• CAS Number: 175203-94-8
• MDL Number: MFCD00210142
• PubChem SID: 160970674
• PubChem CID: 2757668

CALCULATED PROPERTIES

• Acid pKa: 9.073858
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7386608
• LogD (pH = 7.4): 2.7307048
• Log P: 2.7387633
• Molar Refractivity: 60.5619 cm^3
• Polarizability: 25.46357 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false