3,4,6-trichloro-1-benzothiophene-2-carbonyl chloride

• ChemBase ID: 120702
• Molecular Formular: C9H2Cl4OS
• Molecular Mass: 299.98858
• Monoisotopic Mass: 297.8580464
• SMILES: c1(c(c2c(s1)cc(cc2Cl)Cl)Cl)C(=O)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)sc(c2Cl)C(=O)Cl
• InChI: InChI=1S/C9H2Cl4OS/c10-3-1-4(11)6-5(2-3)15-8(7(6)12)9(13)14/h1-2H
• InChIKey: WCUDMYRHHDXKDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,6-trichloro-1-benzothiophene-2-carbonyl chloride
• IUPAC Traditional name: 3,4,6-trichloro-1-benzothiophene-2-carbonyl chloride
• Synonyms: 3,4,6-trichlorobenzo[b]thiophene-2-carbonyl chloride

Database IDs

• PubChem SID: 162215055
• PubChem CID: 2771976

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9847565
• LogD (pH = 7.4): 4.9847565
• Log P: 4.9847565
• Molar Refractivity: 64.7113 cm^3
• Polarizability: 26.090633 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true