2-acetamidobenzene-1-sulfonyl chloride

• ChemBase ID: 802259
• Molecular Formular: C8H8ClNO3S
• Molecular Mass: 233.67202
• Monoisotopic Mass: 232.9913418
• SMILES: c1(c(cccc1)NC(=O)C)S(=O)(=O)Cl
• Canonical SMILES: CC(=O)Nc1ccccc1S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClNO3S/c1-6(11)10-7-4-2-3-5-8(7)14(9,12)13/h2-5H,1H3,(H,10,11)
• InChIKey: VKPQLZPZPYQFOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamidobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-acetamidobenzenesulfonyl chloride
• Synonyms: 2-(ACETYLAMINO)BENZENESULFONYL CHLORIDE

Database IDs

• CAS Number: 71905-93-6

CALCULATED PROPERTIES

• Acid pKa: 11.940047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8072591
• LogD (pH = 7.4): 1.8072473
• Log P: 1.8072592
• Molar Refractivity: 55.1152 cm^3
• Polarizability: 21.346607 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%