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

C20H19F6NO6S2 — CID 118434447

IUPAC3-methylsulfonyl-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)cc2S(C)(=O)=O)C1
InChIInChI=1S/C20H19F6NO6S2/c1-18(35(30,31)14-5-3-4-13(9-14)33-20(24,25)26)6-7-32-15(10-18)17-16(34(2,28)29)8-12(11-27-17)19(21,22)23/h3-5,8-9,11,15H,6-7,10H2,1-2H3
InChIKeyXJEVNXWGHRQMRB-UHFFFAOYSA-N
MW547.50 g/mol
LogP4.49
Rot. Bonds5

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

3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine (PubChem CID 118434447) has the molecular formula C20H19F6NO6S2 and a molecular weight of 547.50 g/mol. Its IUPAC name is 3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine
PubChem CID118434447
Molecular FormulaC20H19F6NO6S2
Molecular Weight547.50 g/mol
Exact Mass547.06
IUPAC Name3-methylsulfonyl-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)cc2S(C)(=O)=O)C1
InChIInChI=1S/C20H19F6NO6S2/c1-18(35(30,31)14-5-3-4-13(9-14)33-20(24,25)26)6-7-32-15(10-18)17-16(34(2,28)29)8-12(11-27-17)19(21,22)23/h3-5,8-9,11,15H,6-7,10H2,1-2H3
InChIKeyXJEVNXWGHRQMRB-UHFFFAOYSA-N
XLogP4.49
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.50
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434373
5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine
CID 118434254
2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane
CID 118432472
3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434247
5-bromo-3-fluoro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434304
3-(2-methylsulfonylpropan-2-yl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 126744557
4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane
CID 118443654
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 129023668
2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane
CID 118432522
2-methyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-5-one
CID 118434295
3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane
CID 118456547
[3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate
CID 174834109

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine (CID 118434447) is 3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-methylsulfonyl-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)cc2S(C)(=O)=O)C1.
What is the InChIKey of 3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is XJEVNXWGHRQMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6NO6S2/c1-18(35(30,31)14-5-3-4-13(9-14)33-20(24,25)26)6-7-32-15(10-18)17-16(34(2,28)29)8-12(11-27-17)19(21,22)23/h3-5,8-9,11,15H,6-7,10H2,1-2H3.
What are the key properties of 3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine?
3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 547.50 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 118434447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).