5-cyano-3-methyl-1-benzothiophene-2-sulfonyl chloride

• ChemBase ID: 240236
• Molecular Formular: C10H6ClNO2S2
• Molecular Mass: 271.74314
• Monoisotopic Mass: 270.95284812
• SMILES: c1(S(=O)(=O)Cl)sc2c(c1C)cc(C#N)cc2
• Canonical SMILES: N#Cc1ccc2c(c1)c(C)c(s2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H6ClNO2S2/c1-6-8-4-7(5-12)2-3-9(8)15-10(6)16(11,13)14/h2-4H,1H3
• InChIKey: WPKYNNLMCXMKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-3-methyl-1-benzothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-cyano-3-methyl-1-benzothiophene-2-sulfonyl chloride
• Synonyms: 5-cyano-3-methyl-1-benzothiophene-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD14706454
• PubChem SID: 164296146
• PubChem CID: 71756506

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.331087
• LogD (pH = 7.4): 3.331087
• Log P: 3.331087
• Molar Refractivity: 63.515 cm^3
• Polarizability: 26.18121 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.205

Product Information

• Purity: 95%