2-nitro-4-trifluoromethanesulfonylbenzene-1-sulfonyl chloride

• ChemBase ID: 254820
• Molecular Formular: C7H3ClF3NO6S2
• Molecular Mass: 353.6800296
• Monoisotopic Mass: 352.90424116
• SMILES: S(=O)(=O)(C(F)(F)F)c1cc(c(S(=O)(=O)Cl)cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1S(=O)(=O)Cl)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO6S2/c8-20(17,18)6-2-1-4(3-5(6)12(13)14)19(15,16)7(9,10)11/h1-3H
• InChIKey: ZTKUYYJTQRWSSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-trifluoromethanesulfonylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-nitro-4-trifluoromethanesulfonylbenzenesulfonyl chloride
• Synonyms: 2-nitro-4-[(trifluoromethyl)sulfonyl]benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09863388
• PubChem SID: 164310730
• PubChem CID: 43423452

CALCULATED PROPERTIES

• Acid pKa: 18.153738
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.808252
• LogD (pH = 7.4): 2.808252
• Log P: 2.808252
• Molar Refractivity: 61.4105 cm^3
• Polarizability: 24.418785 Å^3
• Polar Surface Area: 114.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.651

Product Information

• Purity: 95%