5-benzylthiophene-2-sulfonyl chloride

• ChemBase ID: 813927
• Molecular Formular: C11H9ClO2S2
• Molecular Mass: 272.77096
• Monoisotopic Mass: 271.97324921
• SMILES: s1c(ccc1Cc1ccccc1)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(s1)Cc1ccccc1
• InChI: InChI=1S/C11H9ClO2S2/c12-16(13,14)11-7-6-10(15-11)8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: DFNBLHOMHGPJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzylthiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-benzylthiophene-2-sulfonyl chloride
• Synonyms: 5-benzylthiophene-2-sulfonyl chloride

Database IDs

• CAS Number: 97272-01-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0902205
• LogD (pH = 7.4): 4.0902205
• Log P: 4.0902205
• Molar Refractivity: 66.1932 cm^3
• Polarizability: 26.433935 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%