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

C20H20F5NO6S2 — CID 118434430

IUPAC3-(difluoromethoxy)-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(S(C)(=O)=O)cc2OC(F)F)C1
InChIInChI=1S/C20H20F5NO6S2/c1-19(34(29,30)13-5-3-4-12(8-13)20(23,24)25)6-7-31-16(10-19)17-15(32-18(21)22)9-14(11-26-17)33(2,27)28/h3-5,8-9,11,16,18H,6-7,10H2,1-2H3
InChIKeyBFYPBZQILKSVFP-UHFFFAOYSA-N
MW529.51 g/mol
LogP4.19
Rot. Bonds6

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

3-(difluoromethoxy)-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (PubChem CID 118434430) has the molecular formula C20H20F5NO6S2 and a molecular weight of 529.51 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
PubChem CID118434430
Molecular FormulaC20H20F5NO6S2
Molecular Weight529.51 g/mol
Exact Mass529.07
IUPAC Name3-(difluoromethoxy)-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(S(C)(=O)=O)cc2OC(F)F)C1
InChIInChI=1S/C20H20F5NO6S2/c1-19(34(29,30)13-5-3-4-12(8-13)20(23,24)25)6-7-31-16(10-19)17-15(32-18(21)22)9-14(11-26-17)33(2,27)28/h3-5,8-9,11,16,18H,6-7,10H2,1-2H3
InChIKeyBFYPBZQILKSVFP-UHFFFAOYSA-N
XLogP4.19
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The IUPAC name of 3-(difluoromethoxy)-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (CID 118434430) is 3-(difluoromethoxy)-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.
What is the SMILES notation for 3-(difluoromethoxy)-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The canonical SMILES for 3-(difluoromethoxy)-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(S(C)(=O)=O)cc2OC(F)F)C1.
What is the InChIKey of 3-(difluoromethoxy)-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The InChIKey is BFYPBZQILKSVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5NO6S2/c1-19(34(29,30)13-5-3-4-12(8-13)20(23,24)25)6-7-31-16(10-19)17-15(32-18(21)22)9-14(11-26-17)33(2,27)28/h3-5,8-9,11,16,18H,6-7,10H2,1-2H3.
What are the key properties of 3-(difluoromethoxy)-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
3-(difluoromethoxy)-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine has a molecular weight of 529.51 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is sourced from PubChem (CID 118434430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).