1-chloro-2-methanesulfonyl-3-nitrobenzene

• ChemBase ID: 22552
• Molecular Formular: C7H6ClNO4S
• Molecular Mass: 235.64484
• Monoisotopic Mass: 234.97060636
• SMILES: c1(c(c(ccc1)Cl)S(=O)(=O)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1S(=O)(=O)C)Cl
• InChI: InChI=1S/C7H6ClNO4S/c1-14(12,13)7-5(8)3-2-4-6(7)9(10)11/h2-4H,1H3
• InChIKey: OPQGIRJDDUJUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methanesulfonyl-3-nitrobenzene
• IUPAC Traditional name: 1-chloro-2-methanesulfonyl-3-nitrobenzene
• Synonyms: 3-Chloro-2-methylsulfonylnitrobenzene

Database IDs

• MDL Number: MFCD09997079
• PubChem SID: 160985859
• PubChem CID: 28306253

CALCULATED PROPERTIES

• Acid pKa: 19.41916
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3575832
• LogD (pH = 7.4): 1.3575832
• Log P: 1.3575832
• Molar Refractivity: 52.1911 cm^3
• Polarizability: 20.2843 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false