4-acetamido-3-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 257579
• Molecular Formular: C8H7ClN2O5S
• Molecular Mass: 278.66958
• Monoisotopic Mass: 277.97642001
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(NC(=O)C)cc1)Cl
• Canonical SMILES: CC(=O)Nc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClN2O5S/c1-5(12)10-7-3-2-6(17(9,15)16)4-8(7)11(13)14/h2-4H,1H3,(H,10,12)
• InChIKey: TZPGXCIXSNEQRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-3-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-acetamido-3-nitrobenzenesulfonyl chloride
• Synonyms: 4-acetamido-3-nitrobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD11644018
• PubChem SID: 164313489
• PubChem CID: 12963067

CALCULATED PROPERTIES

• Acid pKa: 11.244876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0972427
• LogD (pH = 7.4): 1.0971844
• Log P: 1.0972434
• Molar Refractivity: 62.4399 cm^3
• Polarizability: 23.40817 Å^3
• Polar Surface Area: 109.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): -0.976

Product Information

• Purity: 95%