3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine

C19H16ClF6NO3S — CID 118434347

IUPAC3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C19H16ClF6NO3S/c1-17(31(28,29)13-4-2-3-11(7-13)18(21,22)23)5-6-30-15(9-17)16-14(20)8-12(10-27-16)19(24,25)26/h2-4,7-8,10,15H,5-6,9H2,1H3
InChIKeyHBJQMCBDLYQRIF-UHFFFAOYSA-N
MW487.85 g/mol
LogP5.86
Rot. Bonds3

About 3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine

3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine (PubChem CID 118434347) has the molecular formula C19H16ClF6NO3S and a molecular weight of 487.85 g/mol. Its IUPAC name is 3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine
PubChem CID118434347
Molecular FormulaC19H16ClF6NO3S
Molecular Weight487.85 g/mol
Exact Mass487.04
IUPAC Name3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C19H16ClF6NO3S/c1-17(31(28,29)13-4-2-3-11(7-13)18(21,22)23)5-6-30-15(9-17)16-14(20)8-12(10-27-16)19(24,25)26/h2-4,7-8,10,15H,5-6,9H2,1H3
InChIKeyHBJQMCBDLYQRIF-UHFFFAOYSA-N
XLogP5.86
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.85
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine (CID 118434347) is 3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is HBJQMCBDLYQRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF6NO3S/c1-17(31(28,29)13-4-2-3-11(7-13)18(21,22)23)5-6-30-15(9-17)16-14(20)8-12(10-27-16)19(24,25)26/h2-4,7-8,10,15H,5-6,9H2,1H3.
What are the key properties of 3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine?
3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 487.85 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 118434347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).