[(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfonylbenzene

C17H19F3O3S — CID 10618503

IUPAC[(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfonylbenzene
SMILESCCO/C(=C(\C#CC(C)(C)C)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H19F3O3S/c1-5-23-15(17(18,19)20)14(11-12-16(2,3)4)24(21,22)13-9-7-6-8-10-13/h6-10H,5H2,1-4H3/b15-14+
InChIKeyIYJOGONMKLYTJZ-CCEZHUSRSA-N
MW360.40 g/mol
LogP4.32
Rot. Bonds4

About [(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfonylbenzene

[(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfonylbenzene (PubChem CID 10618503) has the molecular formula C17H19F3O3S and a molecular weight of 360.40 g/mol. Its IUPAC name is [(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfonylbenzene.

Molecular Properties

Compound Name[(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfonylbenzene
PubChem CID10618503
Molecular FormulaC17H19F3O3S
Molecular Weight360.40 g/mol
Exact Mass360.10
IUPAC Name[(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfonylbenzene
SMILESCCO/C(=C(\C#CC(C)(C)C)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H19F3O3S/c1-5-23-15(17(18,19)20)14(11-12-16(2,3)4)24(21,22)13-9-7-6-8-10-13/h6-10H,5H2,1-4H3/b15-14+
InChIKeyIYJOGONMKLYTJZ-CCEZHUSRSA-N
XLogP4.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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
5-[benzenesulfonyl(difluoro)methyl]-3,4-dihydro-2H-pyran
CID 71490282
[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene
CID 10520431
[(E)-3-(trifluoromethyl)dodec-2-en-4-yn-2-yl]sulfonylbenzene
CID 10523319
[(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfonylbenzene
CID 10660370
[(Z)-3-(trifluoromethyl)dodec-2-en-4-yn-2-yl]sulfonylbenzene
CID 10667001
[(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
(E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol
CID 10808324
[(Z)-3-(trifluoromethyl)non-2-en-4-yn-2-yl]sulfonylbenzene
CID 10830271

Frequently Asked Questions

What is the IUPAC name of [(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfonylbenzene?
The IUPAC name of [(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfonylbenzene (CID 10618503) is [(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfonylbenzene.
What is the SMILES notation for [(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfonylbenzene?
The canonical SMILES for [(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfonylbenzene is CCO/C(=C(\C#CC(C)(C)C)S(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfonylbenzene?
The InChIKey is IYJOGONMKLYTJZ-CCEZHUSRSA-N. The full InChI is InChI=1S/C17H19F3O3S/c1-5-23-15(17(18,19)20)14(11-12-16(2,3)4)24(21,22)13-9-7-6-8-10-13/h6-10H,5H2,1-4H3/b15-14+.
What are the key properties of [(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfonylbenzene?
[(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfonylbenzene has a molecular weight of 360.40 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfonylbenzene is sourced from PubChem (CID 10618503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).