3-acetyl-4-bromobenzene-1-sulfonyl chloride

• ChemBase ID: 246397
• Molecular Formular: C8H6BrClO3S
• Molecular Mass: 297.55344
• Monoisotopic Mass: 295.89095473
• SMILES: S(=O)(=O)(c1cc(C(=O)C)c(cc1)Br)Cl
• Canonical SMILES: CC(=O)c1cc(ccc1Br)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6BrClO3S/c1-5(11)7-4-6(14(10,12)13)2-3-8(7)9/h2-4H,1H3
• InChIKey: PTJDETLJONCUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-4-bromobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-acetyl-4-bromobenzenesulfonyl chloride
• Synonyms: 3-acetyl-4-bromobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD10692634
• PubChem SID: 164302307
• PubChem CID: 43118900

CALCULATED PROPERTIES

• Acid pKa: 15.310467
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.245949
• LogD (pH = 7.4): 2.245949
• Log P: 2.245949
• Molar Refractivity: 58.2778 cm^3
• Polarizability: 23.178406 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.288

Product Information

• Purity: 95%