1-chloro-2-nitro-4-trifluoromethanesulfonylbenzene

• ChemBase ID: 113175
• Molecular Formular: C7H3ClF3NO4S
• Molecular Mass: 289.6162296
• Monoisotopic Mass: 288.94234092
• SMILES: S(=O)(=O)(C(F)(F)F)c1cc([N+](=O)[O-])c(cc1)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO4S/c8-5-2-1-4(3-6(5)12(13)14)17(15,16)7(9,10)11/h1-3H
• InChIKey: BDIMBZRJVHLTPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-nitro-4-trifluoromethanesulfonylbenzene
• IUPAC Traditional name: 1-chloro-2-nitro-4-trifluoromethanesulfonylbenzene
• Synonyms: 1-Chloro-2-nitro-4-trifluoromethanesulfonyl-benzene; 1-Chloro-2-nitro-4-[(trifluoromethyl)sulfonyl]benzene

Database IDs

• CAS Number: 1550-27-2; 155-27-2
• MDL Number: MFCD00435125
• PubChem SID: 162097797
• PubChem CID: 1547956

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.465994
• LogD (pH = 7.4): 3.465994
• Log P: 3.465994
• Molar Refractivity: 52.0211 cm^3
• Polarizability: 20.072348 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Partition Coefficient: 3.10876
• Hydrophobicity(logP): 3.18

Product Information

• Purity: 95%; 95+%