(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino 4-methylbenzene-1-sulfonate

• ChemBase ID: 179100
• Molecular Formular: C16H14F3NO3S
• Molecular Mass: 357.3474696
• Monoisotopic Mass: 357.06464897
• SMILES: c1cc(ccc1S(=O)(=O)O/N=C(/c1ccc(cc1)C)\C(F)(F)F)C
• Canonical SMILES: Cc1ccc(cc1)/C(=N/OS(=O)(=O)c1ccc(cc1)C)/C(F)(F)F
• InChI: InChI=1S/C16H14F3NO3S/c1-11-3-7-13(8-4-11)15(16(17,18)19)20-23-24(21,22)14-9-5-12(2)6-10-14/h3-10H,1-2H3/b20-15-
• InChIKey: GHAOMANCFBUXTJ-HKWRFOASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino 4-methylbenzenesulfonate
• Synonyms: 2,2,2-Trifluoro-1-(4-methylphenyl)ethanone O-[(4-Methylphenyl)sulfonyl]oxime; 4-Methyl-α,α,α-Trifluoroacetophenone Oxime Tosylate; 2,2,2-Trifluoro-1-(4-methylphenyl)ethanone O-Tosyl Oxime

Database IDs

• CAS Number: 87736-79-6
• PubChem SID: 164235010
• PubChem CID: 11703173

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4520025
• LogD (pH = 7.4): 5.4520025
• Log P: 5.4520025
• Molar Refractivity: 84.2766 cm^3
• Polarizability: 31.979816 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid