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

C19H18F5NO4S — CID 118434224

IUPAC2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(OC(F)F)nc2)C1
InChIInChI=1S/C19H18F5NO4S/c1-18(30(26,27)14-4-2-3-13(9-14)19(22,23)24)7-8-28-15(10-18)12-5-6-16(25-11-12)29-17(20)21/h2-6,9,11,15,17H,7-8,10H2,1H3
InChIKeyAWCPIFDFXRRGHE-UHFFFAOYSA-N
MW451.41 g/mol
LogP4.79
Rot. Bonds5

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

2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (PubChem CID 118434224) has the molecular formula C19H18F5NO4S and a molecular weight of 451.41 g/mol. Its IUPAC name is 2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.

Molecular Properties

Compound Name2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
PubChem CID118434224
Molecular FormulaC19H18F5NO4S
Molecular Weight451.41 g/mol
Exact Mass451.09
IUPAC Name2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(OC(F)F)nc2)C1
InChIInChI=1S/C19H18F5NO4S/c1-18(30(26,27)14-4-2-3-13(9-14)19(22,23)24)7-8-28-15(10-18)12-5-6-16(25-11-12)29-17(20)21/h2-6,9,11,15,17H,7-8,10H2,1H3
InChIKeyAWCPIFDFXRRGHE-UHFFFAOYSA-N
XLogP4.79
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The IUPAC name of 2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (CID 118434224) is 2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.
What is the SMILES notation for 2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The canonical SMILES for 2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(OC(F)F)nc2)C1.
What is the InChIKey of 2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The InChIKey is AWCPIFDFXRRGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5NO4S/c1-18(30(26,27)14-4-2-3-13(9-14)19(22,23)24)7-8-28-15(10-18)12-5-6-16(25-11-12)29-17(20)21/h2-6,9,11,15,17H,7-8,10H2,1H3.
What are the key properties of 2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine has a molecular weight of 451.41 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is sourced from PubChem (CID 118434224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).