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

• ChemBase ID: 236180
• Molecular Formular: C9H6Cl2O2S2
• Molecular Mass: 281.17874
• Monoisotopic Mass: 279.91862679
• SMILES: c1(S(=O)(=O)Cl)sc2c(c1C)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)sc(c2C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H6Cl2O2S2/c1-5-7-3-2-6(10)4-8(7)14-9(5)15(11,12)13/h2-4H,1H3
• InChIKey: DYRASNHESMAQAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-methyl-1-benzothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 6-chloro-3-methyl-1-benzothiophene-2-sulfonyl chloride
• Synonyms: 6-chloro-3-methyl-1-benzothiophene-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD22391912
• PubChem SID: 164292090
• PubChem CID: 58713179

CALCULATED PROPERTIES

• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• 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: 26.250555 Å^3

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.443

Product Information

• Purity: 95%