hexachloro-1-benzothiophene

• ChemBase ID: 80329
• Molecular Formular: C8Cl6S
• Molecular Mass: 340.8686
• Monoisotopic Mass: 337.78518708
• SMILES: s1c2c(c(c(c(c2c(c1Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1c(Cl)c(Cl)c(c2c1sc(c2Cl)Cl)Cl
• InChI: InChI=1S/C8Cl6S/c9-2-1-3(10)8(14)15-7(1)6(13)5(12)4(2)11
• InChIKey: ONNNMZUSSUCIFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexachloro-1-benzothiophene
• IUPAC Traditional name: hexachloro-1-benzothiophene
• Synonyms: 2,3,4,5,6,7-hexachlorobenzo[b]thiophene

Database IDs

• MDL Number: MFCD01312168
• PubChem SID: 162067449
• PubChem CID: 2776013

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.6395345
• LogD (pH = 7.4): 6.6395345
• Log P: 6.6395345
• Molar Refractivity: 67.3868 cm^3
• Polarizability: 28.221315 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false