4-chloro-3-methyl-1-benzothiophene-2-sulfonyl chloride

• ChemBase ID: 236228
• Molecular Formular: C9H6Cl2O2S2
• Molecular Mass: 281.17874
• Monoisotopic Mass: 279.91862679
• SMILES: c1(S(=O)(=O)Cl)c(c2c(s1)cccc2Cl)C
• Canonical SMILES: Clc1cccc2c1c(C)c(s2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H6Cl2O2S2/c1-5-8-6(10)3-2-4-7(8)14-9(5)15(11,12)13/h2-4H,1H3
• InChIKey: VSCQNDLTVBWSNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methyl-1-benzothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 4-chloro-3-methyl-1-benzothiophene-2-sulfonyl chloride
• Synonyms: 4-chloro-3-methyl-1-benzothiophene-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD22391913
• PubChem SID: 164292138
• PubChem CID: 54407988

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0790358
• LogD (pH = 7.4): 4.0790358
• Log P: 4.0790358
• Molar Refractivity: 62.5982 cm^3
• Polarizability: 26.259539 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.443

Product Information

• Purity: 95%