3-acetyl-4-chlorobenzene-1-sulfonyl chloride

• ChemBase ID: 272174
• Molecular Formular: C8H6Cl2O3S
• Molecular Mass: 253.10244
• Monoisotopic Mass: 251.94147041
• SMILES: S(=O)(=O)(c1cc(C(=O)C)c(cc1)Cl)Cl
• Canonical SMILES: CC(=O)c1cc(ccc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6Cl2O3S/c1-5(11)7-4-6(14(10,12)13)2-3-8(7)9/h2-4H,1H3
• InChIKey: KADOGHSTYCELIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-4-chlorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-acetyl-4-chlorobenzenesulfonyl chloride
• Synonyms: 3-acetyl-4-chlorobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD10695982
• PubChem SID: 164328084
• PubChem CID: 43118905

CALCULATED PROPERTIES

• Acid pKa: 15.24096
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0812411
• LogD (pH = 7.4): 2.0812411
• Log P: 2.0812411
• Molar Refractivity: 55.4598 cm^3
• Polarizability: 22.147533 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.138

Product Information

• Purity: 95%