[(Z)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfonylbenzene

C17H19F3O3S — CID 101011731

IUPAC[(Z)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfonylbenzene
SMILESCCCCC#C/C(=C(/OCC)C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19F3O3S/c1-3-5-6-10-13-15(16(23-4-2)17(18,19)20)24(21,22)14-11-8-7-9-12-14/h7-9,11-12H,3-6H2,1-2H3/b16-15-
InChIKeyYZPKRSLAIVKZQK-NXVVXOECSA-N
MW360.40 g/mol
LogP4.46
Rot. Bonds6

About [(Z)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfonylbenzene

[(Z)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfonylbenzene (PubChem CID 101011731) has the molecular formula C17H19F3O3S and a molecular weight of 360.40 g/mol. Its IUPAC name is [(Z)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfonylbenzene.

Molecular Properties

Compound Name[(Z)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfonylbenzene
PubChem CID101011731
Molecular FormulaC17H19F3O3S
Molecular Weight360.40 g/mol
Exact Mass360.10
IUPAC Name[(Z)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfonylbenzene
SMILESCCCCC#C/C(=C(/OCC)C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19F3O3S/c1-3-5-6-10-13-15(16(23-4-2)17(18,19)20)24(21,22)14-11-8-7-9-12-14/h7-9,11-12H,3-6H2,1-2H3/b16-15-
InChIKeyYZPKRSLAIVKZQK-NXVVXOECSA-N
XLogP4.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfanylbenzene
CID 10520331
(E)-5-ethoxy-6,6,6-trifluoro-4-phenylsulfanylhex-4-en-2-yn-1-ol
CID 10709466
[(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfanylbenzene
CID 10782507
[(E)-4-ethoxy-5,5,5-trifluoro-3-phenylsulfanylpent-3-en-1-ynyl]-trimethylsilane
CID 10783669
5-[benzenesulfonyl(difluoro)methyl]-3,4-dihydro-2H-pyran
CID 71490282
1,1-Difluorohept-2-ynylsulfonylbenzene
CID 134858795
[(E)-5-phenylsulfanyloct-4-en-4-yl] trifluoromethanesulfonate
CID 176422806
[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene
CID 10520431
[(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfonylbenzene
CID 10660370
[(E)-3-(trifluoromethyl)non-2-en-4-yn-2-yl]sulfonylbenzene
CID 10735172
[(Z)-6-methoxy-3-(trifluoromethyl)hex-2-en-4-yn-2-yl]sulfonylbenzene
CID 10805486
[(Z)-3-(trifluoromethyl)non-2-en-4-yn-2-yl]sulfonylbenzene
CID 10830271

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfonylbenzene?
The IUPAC name of [(Z)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfonylbenzene (CID 101011731) is [(Z)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfonylbenzene.
What is the SMILES notation for [(Z)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfonylbenzene?
The canonical SMILES for [(Z)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfonylbenzene is CCCCC#C/C(=C(/OCC)C(F)(F)F)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(Z)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfonylbenzene?
The InChIKey is YZPKRSLAIVKZQK-NXVVXOECSA-N. The full InChI is InChI=1S/C17H19F3O3S/c1-3-5-6-10-13-15(16(23-4-2)17(18,19)20)24(21,22)14-11-8-7-9-12-14/h7-9,11-12H,3-6H2,1-2H3/b16-15-.
What are the key properties of [(Z)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfonylbenzene?
[(Z)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfonylbenzene has a molecular weight of 360.40 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfonylbenzene is sourced from PubChem (CID 101011731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).