4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfonyl}aniline

• ChemBase ID: 51336
• Molecular Formular: C12H8ClF3N2O2S
• Molecular Mass: 336.7173296
• Monoisotopic Mass: 335.99471085
• SMILES: S(=O)(=O)(c1ncc(C(F)(F)F)cc1Cl)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H8ClF3N2O2S/c13-10-5-7(12(14,15)16)6-18-11(10)21(19,20)9-3-1-8(17)2-4-9/h1-6H,17H2
• InChIKey: CFEPRNMRCPLYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfonyl}aniline
• IUPAC Traditional name: 4-[3-chloro-5-(trifluoromethyl)pyridin-2-ylsulfonyl]aniline
• Synonyms: 4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl}aniline; 2-[(4-Aminophenyl)sulphonyl]-3-chloro-5-(trifluoromethyl)pyridine; 4-Aminophenyl 3-chloro-5-(trifluoromethyl)pyridin-2-yl sulphone; 4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]sulphonyl}aniline; 4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-sulfonyl}aniline

Database IDs

• MDL Number: MFCD16140340
• PubChem SID: 162056099
• PubChem CID: 50853253

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9577768
• LogD (pH = 7.4): 2.957832
• Log P: 2.9578328
• Molar Refractivity: 73.2257 cm^3
• Polarizability: 27.848345 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134 °C; 132-134°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%