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

• ChemBase ID: 236936
• Molecular Formular: C9H8ClNO2S2
• Molecular Mass: 261.74832
• Monoisotopic Mass: 260.96849818
• SMILES: c1(S(=O)(=O)N)c2c(sc1C)c(Cl)ccc2
• Canonical SMILES: Cc1sc2c(c1S(=O)(=O)N)cccc2Cl
• InChI: InChI=1S/C9H8ClNO2S2/c1-5-9(15(11,12)13)6-3-2-4-7(10)8(6)14-5/h2-4H,1H3,(H2,11,12,13)
• InChIKey: LDXFZWVSCRCXMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196629
• PubChem SID: 164292846
• PubChem CID: 71755811

CALCULATED PROPERTIES

• Acid pKa: 9.611178
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.705177
• LogD (pH = 7.4): 2.702849
• Log P: 2.7052069
• Molar Refractivity: 61.4171 cm^3
• Polarizability: 25.479557 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.849

Product Information

• Purity: 95%