5-acetyl-2-chlorobenzene-1-sulfonyl chloride

• ChemBase ID: 238679
• Molecular Formular: C8H6Cl2O3S
• Molecular Mass: 253.10244
• Monoisotopic Mass: 251.94147041
• SMILES: S(=O)(=O)(c1cc(C(=O)C)ccc1Cl)Cl
• Canonical SMILES: CC(=O)c1ccc(c(c1)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C8H6Cl2O3S/c1-5(11)6-2-3-7(9)8(4-6)14(10,12)13/h2-4H,1H3
• InChIKey: XWIWYJKLMNGMLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2-chlorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-acetyl-2-chlorobenzenesulfonyl chloride
• Synonyms: 5-acetyl-2-chlorobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD10695486
• PubChem SID: 164294589
• PubChem CID: 12619795

CALCULATED PROPERTIES

• Acid pKa: 15.742321
• 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: 22.158081 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.398

Product Information

• Purity: 95%