6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethylsulfonyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine

C22H22F3NO5S — CID 89464286

IUPAC6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethylsulfonyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine
SMILESCc1nc(Oc2cccc(S(=O)(=O)C=C3CCC4(CC3)OCCO4)c2)ccc1C(F)(F)F
InChIInChI=1S/C22H22F3NO5S/c1-15-19(22(23,24)25)5-6-20(26-15)31-17-3-2-4-18(13-17)32(27,28)14-16-7-9-21(10-8-16)29-11-12-30-21/h2-6,13-14H,7-12H2,1H3
InChIKeyQVBMEYSKRSCBRJ-UHFFFAOYSA-N
MW469.48 g/mol
LogP5.18
Rot. Bonds4

About 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethylsulfonyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine

6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethylsulfonyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine (PubChem CID 89464286) has the molecular formula C22H22F3NO5S and a molecular weight of 469.48 g/mol. Its IUPAC name is 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethylsulfonyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethylsulfonyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine
PubChem CID89464286
Molecular FormulaC22H22F3NO5S
Molecular Weight469.48 g/mol
Exact Mass469.12
IUPAC Name6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethylsulfonyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine
SMILESCc1nc(Oc2cccc(S(=O)(=O)C=C3CCC4(CC3)OCCO4)c2)ccc1C(F)(F)F
InChIInChI=1S/C22H22F3NO5S/c1-15-19(22(23,24)25)5-6-20(26-15)31-17-3-2-4-18(13-17)32(27,28)14-16-7-9-21(10-8-16)29-11-12-30-21/h2-6,13-14H,7-12H2,1H3
InChIKeyQVBMEYSKRSCBRJ-UHFFFAOYSA-N
XLogP5.18
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.48
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 1479291
CID 1479291
CID 1475676
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CID 1475677
CID 1475677
CID 1488752
CID 1488752
CID 1475674
CID 1475674
CID 3273249
CID 3273249
CID 1471061
CID 1471061
CID 1488733
CID 1488733
CID 1488746
CID 1488746
CID 10296934
CID 10296934
CID 14538352
CID 14538352
CID 14538513
CID 14538513

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethylsulfonyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine?
The IUPAC name of 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethylsulfonyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine (CID 89464286) is 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethylsulfonyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethylsulfonyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine?
The canonical SMILES for 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethylsulfonyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine is Cc1nc(Oc2cccc(S(=O)(=O)C=C3CCC4(CC3)OCCO4)c2)ccc1C(F)(F)F.
What is the InChIKey of 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethylsulfonyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine?
The InChIKey is QVBMEYSKRSCBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO5S/c1-15-19(22(23,24)25)5-6-20(26-15)31-17-3-2-4-18(13-17)32(27,28)14-16-7-9-21(10-8-16)29-11-12-30-21/h2-6,13-14H,7-12H2,1H3.
What are the key properties of 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethylsulfonyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine?
6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethylsulfonyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine has a molecular weight of 469.48 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethylsulfonyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 89464286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).