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

C19H16ClF6NO4S — CID 118434492

IUPAC3-chloro-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine
SMILESCC1(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CCOC(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C19H16ClF6NO4S/c1-17(32(28,29)13-4-2-3-12(8-13)31-19(24,25)26)5-6-30-15(9-17)16-14(20)7-11(10-27-16)18(21,22)23/h2-4,7-8,10,15H,5-6,9H2,1H3
InChIKeyGSZRPMIWZFHSRV-UHFFFAOYSA-N
MW503.85 g/mol
LogP5.74
Rot. Bonds4

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

3-chloro-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine (PubChem CID 118434492) has the molecular formula C19H16ClF6NO4S and a molecular weight of 503.85 g/mol. Its IUPAC name is 3-chloro-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine
PubChem CID118434492
Molecular FormulaC19H16ClF6NO4S
Molecular Weight503.85 g/mol
Exact Mass503.04
IUPAC Name3-chloro-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine
SMILESCC1(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CCOC(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C19H16ClF6NO4S/c1-17(32(28,29)13-4-2-3-12(8-13)31-19(24,25)26)5-6-30-15(9-17)16-14(20)7-11(10-27-16)18(21,22)23/h2-4,7-8,10,15H,5-6,9H2,1H3
InChIKeyGSZRPMIWZFHSRV-UHFFFAOYSA-N
XLogP5.74
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.85
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine (CID 118434492) is 3-chloro-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine is CC1(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CCOC(c2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 3-chloro-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is GSZRPMIWZFHSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF6NO4S/c1-17(32(28,29)13-4-2-3-12(8-13)31-19(24,25)26)5-6-30-15(9-17)16-14(20)7-11(10-27-16)18(21,22)23/h2-4,7-8,10,15H,5-6,9H2,1H3.
What are the key properties of 3-chloro-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine?
3-chloro-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 503.85 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 118434492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).