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

C20H19F6NO5S2 — CID 118434254

IUPAC5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(S(C)(=O)=O)cc2C(F)(F)F)C1
InChIInChI=1S/C20H19F6NO5S2/c1-18(34(30,31)13-5-3-4-12(8-13)19(21,22)23)6-7-32-16(10-18)17-15(20(24,25)26)9-14(11-27-17)33(2,28)29/h3-5,8-9,11,16H,6-7,10H2,1-2H3
InChIKeyAEHKUVMDQIDMGI-UHFFFAOYSA-N
MW531.50 g/mol
LogP4.61
Rot. Bonds4

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

5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine (PubChem CID 118434254) has the molecular formula C20H19F6NO5S2 and a molecular weight of 531.50 g/mol. Its IUPAC name is 5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine
PubChem CID118434254
Molecular FormulaC20H19F6NO5S2
Molecular Weight531.50 g/mol
Exact Mass531.06
IUPAC Name5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(S(C)(=O)=O)cc2C(F)(F)F)C1
InChIInChI=1S/C20H19F6NO5S2/c1-18(34(30,31)13-5-3-4-12(8-13)19(21,22)23)6-7-32-16(10-18)17-15(20(24,25)26)9-14(11-27-17)33(2,28)29/h3-5,8-9,11,16H,6-7,10H2,1-2H3
InChIKeyAEHKUVMDQIDMGI-UHFFFAOYSA-N
XLogP4.61
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434373
3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine
CID 118434447
3-(2-methylsulfonylpropan-2-yl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 126744557
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 129023668
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
[2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinic acid
CID 175304563
4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane
CID 118443654
[3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate
CID 174834109
1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole
CID 126744295

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine?
The IUPAC name of 5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine (CID 118434254) is 5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(S(C)(=O)=O)cc2C(F)(F)F)C1.
What is the InChIKey of 5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine?
The InChIKey is AEHKUVMDQIDMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6NO5S2/c1-18(34(30,31)13-5-3-4-12(8-13)19(21,22)23)6-7-32-16(10-18)17-15(20(24,25)26)9-14(11-27-17)33(2,28)29/h3-5,8-9,11,16H,6-7,10H2,1-2H3.
What are the key properties of 5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine?
5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine has a molecular weight of 531.50 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 118434254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).