3-acetyl-4-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 274970
• Molecular Formular: C9H9ClO3S
• Molecular Mass: 232.68396
• Monoisotopic Mass: 231.99609283
• SMILES: S(=O)(=O)(c1cc(C(=O)C)c(cc1)C)Cl
• Canonical SMILES: CC(=O)c1cc(ccc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO3S/c1-6-3-4-8(14(10,12)13)5-9(6)7(2)11/h3-5H,1-2H3
• InChIKey: QPMOWRGOMJSUQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-4-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-acetyl-4-methylbenzenesulfonyl chloride
• Synonyms: 3-acetyl-4-methylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD10688980
• PubChem SID: 164330880
• PubChem CID: 43118921

CALCULATED PROPERTIES

• Acid pKa: 15.833946
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9906178
• LogD (pH = 7.4): 1.9906178
• Log P: 1.9906178
• Molar Refractivity: 55.6962 cm^3
• Polarizability: 21.923805 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.108

Product Information

• Purity: 95%