7-chloro-3-methyl-1λ6-benzothiophene-1,1-dione

• ChemBase ID: 242987
• Molecular Formular: C9H7ClO2S
• Molecular Mass: 214.66868
• Monoisotopic Mass: 213.98552814
• SMILES: S1(=O)(=O)c2c(C(=C1)C)cccc2Cl
• Canonical SMILES: CC1=CS(=O)(=O)c2c1cccc2Cl
• InChI: InChI=1S/C9H7ClO2S/c1-6-5-13(11,12)9-7(6)3-2-4-8(9)10/h2-5H,1H3
• InChIKey: RVXUOIAUUUPODW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-methyl-1λ^6-benzothiophene-1,1-dione
• IUPAC Traditional name: 7-chloro-3-methyl-1λ^6-benzothiophene-1,1-dione
• Synonyms: 7-chloro-3-methyl-1$l^{6}-benzothiophene-1,1-dione

Database IDs

• MDL Number: MFCD22578564
• PubChem SID: 164298897
• PubChem CID: 71757135

CALCULATED PROPERTIES

• Acid pKa: 19.018457
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0792346
• LogD (pH = 7.4): 2.0792346
• Log P: 2.0792346
• Molar Refractivity: 52.3955 cm^3
• Polarizability: 21.012602 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.39

Product Information

• Purity: 95%