5-bromo-4-acetamido-2-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 245002
• Molecular Formular: C9H9BrClNO3S
• Molecular Mass: 326.59466
• Monoisotopic Mass: 324.91750383
• SMILES: S(=O)(=O)(c1cc(c(NC(=O)C)cc1C)Br)Cl
• Canonical SMILES: CC(=O)Nc1cc(C)c(cc1Br)S(=O)(=O)Cl
• InChI: InChI=1S/C9H9BrClNO3S/c1-5-3-8(12-6(2)13)7(10)4-9(5)16(11,14)15/h3-4H,1-2H3,(H,12,13)
• InChIKey: SHABBVTWXHXXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-acetamido-2-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-bromo-4-acetamido-2-methylbenzenesulfonyl chloride
• Synonyms: 5-bromo-4-acetamido-2-methylbenzene-1-sulfonyl chloride

Database IDs

• PubChem SID: 164300912
• PubChem CID: 71757636

CALCULATED PROPERTIES

• Acid pKa: 12.443641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.439433
• LogD (pH = 7.4): 2.4394295
• Log P: 2.4394333
• Molar Refractivity: 67.7792 cm^3
• Polarizability: 26.091276 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -0.071

Product Information

• Purity: 95%