3,7-dichloro-2-methyl-1$l^{6}-benzothiophene-1,1-dione

• ChemBase ID: 77243
• Molecular Formular: C9H6Cl2O2S
• Molecular Mass: 249.11374
• Monoisotopic Mass: 247.94655579
• SMILES: S1(=O)(=O)c2c(cccc2Cl)C(=C1C)Cl
• Canonical SMILES: Clc1cccc2c1S(=O)(=O)C(=C2Cl)C
• InChI: InChI=1S/C9H6Cl2O2S/c1-5-8(11)6-3-2-4-7(10)9(6)14(5,12)13/h2-4H,1H3
• InChIKey: IEPOXBQRPQTKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dichloro-2-methyl-1$l^{6}-benzothiophene-1,1-dione
• IUPAC Traditional name: 3,7-dichloro-2-methyl-1$l^{6}-benzothiophene-1,1-dione
• Synonyms: 3,7-Dichloro-2-methylbenzo[b]thiophene-1,1-dione

Database IDs

• MDL Number: MFCD03788393
• PubChem SID: 162042116
• PubChem CID: 40423841

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2351367
• LogD (pH = 7.4): 2.2351367
• Log P: 2.2351367
• Molar Refractivity: 58.5554 cm^3
• Polarizability: 22.905918 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant