2,7-dimethyl-1-benzothiophene-3-sulfonyl chloride

• ChemBase ID: 236929
• Molecular Formular: C10H9ClO2S2
• Molecular Mass: 260.76026
• Monoisotopic Mass: 259.97324921
• SMILES: c1(S(=O)(=O)Cl)c2c(sc1C)c(ccc2)C
• Canonical SMILES: Cc1sc2c(c1S(=O)(=O)Cl)cccc2C
• InChI: InChI=1S/C10H9ClO2S2/c1-6-4-3-5-8-9(6)14-7(2)10(8)15(11,12)13/h3-5H,1-2H3
• InChIKey: VXBWPGNKBVFCRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyl-1-benzothiophene-3-sulfonyl chloride
• IUPAC Traditional name: 2,7-dimethyl-1-benzothiophene-3-sulfonyl chloride
• Synonyms: 2,7-dimethyl-1-benzothiophene-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD22196623
• PubChem SID: 164292839
• PubChem CID: 71755805

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.954856
• LogD (pH = 7.4): 3.954856
• Log P: 3.954856
• Molar Refractivity: 63.6898 cm^3
• Polarizability: 26.08067 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%