4-(3-methylbutyl)benzene-1-sulfonyl chloride

• ChemBase ID: 245884
• Molecular Formular: C11H15ClO2S
• Molecular Mass: 246.7536
• Monoisotopic Mass: 246.0481284
• SMILES: S(=O)(=O)(c1ccc(cc1)CCC(C)C)Cl
• Canonical SMILES: CC(CCc1ccc(cc1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C11H15ClO2S/c1-9(2)3-4-10-5-7-11(8-6-10)15(12,13)14/h5-9H,3-4H2,1-2H3
• InChIKey: TZWTVBUSXZKFLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylbutyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(3-methylbutyl)benzenesulfonyl chloride
• Synonyms: 4-(3-methylbutyl)benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD06660770
• PubChem SID: 164301794
• PubChem CID: 4961881

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.053695
• LogD (pH = 7.4): 4.053695
• Log P: 4.053695
• Molar Refractivity: 63.645 cm^3
• Polarizability: 25.483875 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): 2.655

Product Information

• Purity: 95%