2-chloro-5-(2-oxopropyl)benzene-1-sulfonyl chloride

• ChemBase ID: 65832
• Molecular Formular: C9H8Cl2O3S
• Molecular Mass: 267.12902
• Monoisotopic Mass: 265.95712048
• SMILES: c1c(c(cc(c1)CC(=O)C)S(=O)(=O)Cl)Cl
• Canonical SMILES: CC(=O)Cc1ccc(c(c1)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C9H8Cl2O3S/c1-6(12)4-7-2-3-8(10)9(5-7)15(11,13)14/h2-3,5H,4H2,1H3
• InChIKey: QOOVTTWBAKLLPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(2-oxopropyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-5-(2-oxopropyl)benzenesulfonyl chloride
• Synonyms: 2-Chloro-5-(2-oxopropyl)benzene-1-sulfonyl chloride

Database IDs

• CAS Number: 593960-71-5
• MDL Number: MFCD21648240
• PubChem SID: 162031571
• PubChem CID: 57831105

CALCULATED PROPERTIES

• Acid pKa: 13.939052
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4909673
• LogD (pH = 7.4): 2.4909673
• Log P: 2.4909673
• Molar Refractivity: 59.9157 cm^3
• Polarizability: 23.986698 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%