3,5-dimethyl-1-benzothiophene-2-sulfonyl chloride

• ChemBase ID: 236689
• Molecular Formular: C10H9ClO2S2
• Molecular Mass: 260.76026
• Monoisotopic Mass: 259.97324921
• SMILES: c1(S(=O)(=O)Cl)sc2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(s2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H9ClO2S2/c1-6-3-4-9-8(5-6)7(2)10(14-9)15(11,12)13/h3-5H,1-2H3
• InChIKey: KYKSZOHCIBGWPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-benzothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 3,5-dimethyl-1-benzothiophene-2-sulfonyl chloride
• Synonyms: 3,5-dimethyl-1-benzothiophene-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD22391919
• PubChem SID: 164292599
• PubChem CID: 22041465

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9884124
• LogD (pH = 7.4): 3.9884124
• Log P: 3.9884124
• Molar Refractivity: 62.8346 cm^3
• Polarizability: 26.085367 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.198

Product Information

• Purity: 95%