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

C20H20F5NO4S2 — CID 118434473

IUPAC5-(difluoromethoxy)-3-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCSc1cc(OC(F)F)cnc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H20F5NO4S2/c1-19(32(27,28)14-5-3-4-12(8-14)20(23,24)25)6-7-29-15(10-19)17-16(31-2)9-13(11-26-17)30-18(21)22/h3-5,8-9,11,15,18H,6-7,10H2,1-2H3
InChIKeyCYQIBSBOJLLHLF-UHFFFAOYSA-N
MW497.51 g/mol
LogP5.51
Rot. Bonds6

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

5-(difluoromethoxy)-3-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (PubChem CID 118434473) has the molecular formula C20H20F5NO4S2 and a molecular weight of 497.51 g/mol. Its IUPAC name is 5-(difluoromethoxy)-3-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.

Molecular Properties

Compound Name5-(difluoromethoxy)-3-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
PubChem CID118434473
Molecular FormulaC20H20F5NO4S2
Molecular Weight497.51 g/mol
Exact Mass497.08
IUPAC Name5-(difluoromethoxy)-3-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCSc1cc(OC(F)F)cnc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H20F5NO4S2/c1-19(32(27,28)14-5-3-4-12(8-14)20(23,24)25)6-7-29-15(10-19)17-16(31-2)9-13(11-26-17)30-18(21)22/h3-5,8-9,11,15,18H,6-7,10H2,1-2H3
InChIKeyCYQIBSBOJLLHLF-UHFFFAOYSA-N
XLogP5.51
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-3-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The IUPAC name of 5-(difluoromethoxy)-3-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (CID 118434473) is 5-(difluoromethoxy)-3-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.
What is the SMILES notation for 5-(difluoromethoxy)-3-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The canonical SMILES for 5-(difluoromethoxy)-3-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is CSc1cc(OC(F)F)cnc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 5-(difluoromethoxy)-3-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The InChIKey is CYQIBSBOJLLHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5NO4S2/c1-19(32(27,28)14-5-3-4-12(8-14)20(23,24)25)6-7-29-15(10-19)17-16(31-2)9-13(11-26-17)30-18(21)22/h3-5,8-9,11,15,18H,6-7,10H2,1-2H3.
What are the key properties of 5-(difluoromethoxy)-3-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
5-(difluoromethoxy)-3-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine has a molecular weight of 497.51 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-3-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is sourced from PubChem (CID 118434473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).