(2-cyclohexa-1,5-dien-1-yl-4-pyridin-2-ylphenyl) trifluoromethanesulfonate

C18H14F3NO3S — CID 145440528

IUPAC(2-cyclohexa-1,5-dien-1-yl-4-pyridin-2-ylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccccn2)cc1C1=CCCC=C1)C(F)(F)F
InChIInChI=1S/C18H14F3NO3S/c19-18(20,21)26(23,24)25-17-10-9-14(16-8-4-5-11-22-16)12-15(17)13-6-2-1-3-7-13/h2,4-12H,1,3H2
InChIKeyZPCZTMWEXMXOMA-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.71
Rot. Bonds4

About (2-cyclohexa-1,5-dien-1-yl-4-pyridin-2-ylphenyl) trifluoromethanesulfonate

(2-cyclohexa-1,5-dien-1-yl-4-pyridin-2-ylphenyl) trifluoromethanesulfonate (PubChem CID 145440528) has the molecular formula C18H14F3NO3S and a molecular weight of 381.38 g/mol. Its IUPAC name is (2-cyclohexa-1,5-dien-1-yl-4-pyridin-2-ylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-cyclohexa-1,5-dien-1-yl-4-pyridin-2-ylphenyl) trifluoromethanesulfonate
PubChem CID145440528
Molecular FormulaC18H14F3NO3S
Molecular Weight381.38 g/mol
Exact Mass381.06
IUPAC Name(2-cyclohexa-1,5-dien-1-yl-4-pyridin-2-ylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccccn2)cc1C1=CCCC=C1)C(F)(F)F
InChIInChI=1S/C18H14F3NO3S/c19-18(20,21)26(23,24)25-17-10-9-14(16-8-4-5-11-22-16)12-15(17)13-6-2-1-3-7-13/h2,4-12H,1,3H2
InChIKeyZPCZTMWEXMXOMA-UHFFFAOYSA-N
XLogP4.71
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-(3-cyclohexa-1,5-dien-1-yl-5-pyridin-2-ylphenyl)ethanone
CID 163743878
[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate
CID 145233243
[2-cyclohexa-1,5-dien-1-yl-4-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]phenyl] trifluoromethanesulfonate
CID 145440529
[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
CID 166806132
(2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate
CID 54523576
4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(4-phenylphenyl)pyridine
CID 138636514
(2-chloro-3-pyridinyl) trifluoromethanesulfonate
CID 10967281
2-(2-cyclohexa-1,5-dien-1-ylphenyl)-7-(2-phenylphenyl)fluoren-9-one
CID 129170615
4-cyclohexa-1,5-dien-1-yl-2-phenyl-5-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 142521127
iridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide
CID 74220779
(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate
CID 172878022
(2-quinolin-8-ylphenyl) trifluoromethanesulfonate
CID 87290128

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexa-1,5-dien-1-yl-4-pyridin-2-ylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-cyclohexa-1,5-dien-1-yl-4-pyridin-2-ylphenyl) trifluoromethanesulfonate (CID 145440528) is (2-cyclohexa-1,5-dien-1-yl-4-pyridin-2-ylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-cyclohexa-1,5-dien-1-yl-4-pyridin-2-ylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-cyclohexa-1,5-dien-1-yl-4-pyridin-2-ylphenyl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2ccccn2)cc1C1=CCCC=C1)C(F)(F)F.
What is the InChIKey of (2-cyclohexa-1,5-dien-1-yl-4-pyridin-2-ylphenyl) trifluoromethanesulfonate?
The InChIKey is ZPCZTMWEXMXOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3S/c19-18(20,21)26(23,24)25-17-10-9-14(16-8-4-5-11-22-16)12-15(17)13-6-2-1-3-7-13/h2,4-12H,1,3H2.
What are the key properties of (2-cyclohexa-1,5-dien-1-yl-4-pyridin-2-ylphenyl) trifluoromethanesulfonate?
(2-cyclohexa-1,5-dien-1-yl-4-pyridin-2-ylphenyl) trifluoromethanesulfonate has a molecular weight of 381.38 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexa-1,5-dien-1-yl-4-pyridin-2-ylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 145440528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).