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

C18H17ClF3NO3S — CID 118434331

IUPAC5-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(Cl)cn2)C1
InChIInChI=1S/C18H17ClF3NO3S/c1-17(7-8-26-16(10-17)15-6-5-13(19)11-23-15)27(24,25)14-4-2-3-12(9-14)18(20,21)22/h2-6,9,11,16H,7-8,10H2,1H3
InChIKeyOPYJTOIJBRTIPU-UHFFFAOYSA-N
MW419.85 g/mol
LogP4.84
Rot. Bonds3

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

5-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (PubChem CID 118434331) has the molecular formula C18H17ClF3NO3S and a molecular weight of 419.85 g/mol. Its IUPAC name is 5-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.

Molecular Properties

Compound Name5-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
PubChem CID118434331
Molecular FormulaC18H17ClF3NO3S
Molecular Weight419.85 g/mol
Exact Mass419.06
IUPAC Name5-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(Cl)cn2)C1
InChIInChI=1S/C18H17ClF3NO3S/c1-17(7-8-26-16(10-17)15-6-5-13(19)11-23-15)27(24,25)14-4-2-3-12(9-14)18(20,21)22/h2-6,9,11,16H,7-8,10H2,1H3
InChIKeyOPYJTOIJBRTIPU-UHFFFAOYSA-N
XLogP4.84
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The IUPAC name of 5-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (CID 118434331) is 5-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.
What is the SMILES notation for 5-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The canonical SMILES for 5-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(Cl)cn2)C1.
What is the InChIKey of 5-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The InChIKey is OPYJTOIJBRTIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO3S/c1-17(7-8-26-16(10-17)15-6-5-13(19)11-23-15)27(24,25)14-4-2-3-12(9-14)18(20,21)22/h2-6,9,11,16H,7-8,10H2,1H3.
What are the key properties of 5-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
5-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine has a molecular weight of 419.85 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is sourced from PubChem (CID 118434331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).