4-(2-methylpropanoyl)benzene-1-sulfonyl chloride

• ChemBase ID: 284256
• Molecular Formular: C10H11ClO3S
• Molecular Mass: 246.71054
• Monoisotopic Mass: 246.01174289
• SMILES: S(=O)(=O)(c1ccc(C(=O)C(C)C)cc1)Cl
• Canonical SMILES: CC(C(=O)c1ccc(cc1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C10H11ClO3S/c1-7(2)10(12)8-3-5-9(6-4-8)15(11,13)14/h3-7H,1-2H3
• InChIKey: CAXSPUMETNZQOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropanoyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(2-methylpropanoyl)benzenesulfonyl chloride
• Synonyms: 4-(2-methylpropanoyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD11920869
• PubChem SID: 180669787
• PubChem CID: 54595921

CALCULATED PROPERTIES

• Acid pKa: 16.695644
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7207184
• LogD (pH = 7.4): 2.7207184
• Log P: 2.7207184
• Molar Refractivity: 59.8564 cm^3
• Polarizability: 23.822231 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.447

Product Information

• Purity: 95%