5-fluoro-3-methyl-1-benzothiophene-2-sulfonyl chloride

• ChemBase ID: 95110
• Molecular Formular: C9H6ClFO2S2
• Molecular Mass: 264.7241432
• Monoisotopic Mass: 263.94817733
• SMILES: s1c2c(cc(cc2)F)c(c1S(=O)(=O)Cl)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(s2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H6ClFO2S2/c1-5-7-4-6(11)2-3-8(7)14-9(5)15(10,12)13/h2-4H,1H3
• InChIKey: ZPXXCKVUFYURAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-methyl-1-benzothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-fluoro-3-methyl-1-benzothiophene-2-sulfonyl chloride
• Synonyms: 5-Fluoro-3-methylbenzo[b]thiophene-2-sulphonyl chloride

Database IDs

• MDL Number: MFCD02091512
• PubChem SID: 162081760
• PubChem CID: 2774586

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.617693
• LogD (pH = 7.4): 3.617693
• Log P: 3.617693
• Molar Refractivity: 58.0098 cm^3
• Polarizability: 24.075409 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive