2,4,7-trimethyl-1-benzothiophene-3-sulfonyl chloride

• ChemBase ID: 236933
• Molecular Formular: C11H11ClO2S2
• Molecular Mass: 274.78684
• Monoisotopic Mass: 273.98889927
• SMILES: c1(S(=O)(=O)Cl)c2c(sc1C)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1sc(c2S(=O)(=O)Cl)C)C
• InChI: InChI=1S/C11H11ClO2S2/c1-6-4-5-7(2)10-9(6)11(8(3)15-10)16(12,13)14/h4-5H,1-3H3
• InChIKey: WIGKZXMETARHTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,7-trimethyl-1-benzothiophene-3-sulfonyl chloride
• IUPAC Traditional name: 2,4,7-trimethyl-1-benzothiophene-3-sulfonyl chloride
• Synonyms: 2,4,7-trimethyl-1-benzothiophene-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD22196626
• PubChem SID: 164292843
• PubChem CID: 71755808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4682775
• LogD (pH = 7.4): 4.4682775
• Log P: 4.4682775
• Molar Refractivity: 68.731 cm^3
• Polarizability: 27.837372 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.697

Product Information

• Purity: 95%