2-chloropyridin-3-yl 4-(trifluoromethyl)benzene-1-sulfonate

• ChemBase ID: 95345
• Molecular Formular: C12H7ClF3NO3S
• Molecular Mass: 337.7020896
• Monoisotopic Mass: 336.97872643
• SMILES: S(=O)(=O)(c1ccc(cc1)C(F)(F)F)Oc1cccnc1Cl
• Canonical SMILES: Clc1ncccc1OS(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H7ClF3NO3S/c13-11-10(2-1-7-17-11)20-21(18,19)9-5-3-8(4-6-9)12(14,15)16/h1-7H
• InChIKey: PYUGRIDNVVIKFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridin-3-yl 4-(trifluoromethyl)benzene-1-sulfonate
• IUPAC Traditional name: 2-chloropyridin-3-yl 4-(trifluoromethyl)benzenesulfonate
• Synonyms: 2-chloro-3-pyridyl 4-(trifluoromethyl)benzene-1-sulphonate

Database IDs

• MDL Number: MFCD00113244
• PubChem SID: 162081995
• PubChem CID: 2779611

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6744683
• LogD (pH = 7.4): 3.6744697
• Log P: 3.6744697
• Molar Refractivity: 70.6233 cm^3
• Polarizability: 27.164911 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true