1-chloro-4-nitromethanesulfonylbenzene

• ChemBase ID: 89952
• Molecular Formular: C7H6ClNO4S
• Molecular Mass: 235.64484
• Monoisotopic Mass: 234.97060636
• SMILES: Clc1ccc(cc1)S(=O)(=O)C[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)C[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO4S/c8-6-1-3-7(4-2-6)14(12,13)5-9(10)11/h1-4H,5H2
• InChIKey: XMYAZABHPSHKHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-nitromethanesulfonylbenzene
• IUPAC Traditional name: 1-chloro-4-nitromethanesulfonylbenzene
• Synonyms: 4-Chlorophenylsulphonylnitromethane 98%

Database IDs

• MDL Number: MFCD00129450
• PubChem SID: 162076807
• PubChem CID: 735830

CALCULATED PROPERTIES

• Acid pKa: 8.825098
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3742839
• LogD (pH = 7.4): 1.3584992
• Log P: 1.374489
• Molar Refractivity: 50.2323 cm^3
• Polarizability: 20.297262 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true