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

• ChemBase ID: 88057
• Molecular Formular: C9H7ClO2S
• Molecular Mass: 214.66868
• Monoisotopic Mass: 213.98552814
• SMILES: S1(=O)(=O)C=C(c2c1ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)C(=CS2(=O)=O)C
• InChI: InChI=1S/C9H7ClO2S/c1-6-5-13(11,12)9-3-2-7(10)4-8(6)9/h2-5H,1H3
• InChIKey: GYZFDGWHPWNEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1λ^6-benzothiophene-1,1-dione; 5-chloro-3-methyl-1$l^{6}-benzothiophene-1,1-dione
• IUPAC Traditional name: 5-chloro-3-methyl-1λ^6-benzothiophene-1,1-dione; 5-chloro-3-methyl-1$l^{6}-benzothiophene-1,1-dione
• Synonyms: 5-chloro-3-methyl-1H-1lambda~6~-benzo[b]thiophene-1,1-dione; 5-Chloro-3-methylbenzo[b]thiophene 1,1-dioxide 97%

Database IDs

• CAS Number: 17514-66-8
• MDL Number: MFCD00203484
• PubChem SID: 162075097
• PubChem CID: 736795

CALCULATED PROPERTIES

• Acid pKa: 19.066076
• 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: 20.992014 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%