[(Z)-3-ethoxy-1,1,1,2,2-pentafluorodec-3-en-5-yn-4-yl]sulfonylbenzene

C18H19F5O3S — CID 177438580

IUPAC[(Z)-3-ethoxy-1,1,1,2,2-pentafluorodec-3-en-5-yn-4-yl]sulfonylbenzene
SMILESCCCCC#C/C(=C(/OCC)C(F)(F)C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19F5O3S/c1-3-5-6-10-13-15(27(24,25)14-11-8-7-9-12-14)16(26-4-2)17(19,20)18(21,22)23/h7-9,11-12H,3-6H2,1-2H3/b16-15-
InChIKeyLMQOTHYGIKBQNY-NXVVXOECSA-N
MW410.40 g/mol
LogP5.10
Rot. Bonds7

About [(Z)-3-ethoxy-1,1,1,2,2-pentafluorodec-3-en-5-yn-4-yl]sulfonylbenzene

[(Z)-3-ethoxy-1,1,1,2,2-pentafluorodec-3-en-5-yn-4-yl]sulfonylbenzene (PubChem CID 177438580) has the molecular formula C18H19F5O3S and a molecular weight of 410.40 g/mol. Its IUPAC name is [(Z)-3-ethoxy-1,1,1,2,2-pentafluorodec-3-en-5-yn-4-yl]sulfonylbenzene.

Molecular Properties

Compound Name[(Z)-3-ethoxy-1,1,1,2,2-pentafluorodec-3-en-5-yn-4-yl]sulfonylbenzene
PubChem CID177438580
Molecular FormulaC18H19F5O3S
Molecular Weight410.40 g/mol
Exact Mass410.10
IUPAC Name[(Z)-3-ethoxy-1,1,1,2,2-pentafluorodec-3-en-5-yn-4-yl]sulfonylbenzene
SMILESCCCCC#C/C(=C(/OCC)C(F)(F)C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19F5O3S/c1-3-5-6-10-13-15(27(24,25)14-11-8-7-9-12-14)16(26-4-2)17(19,20)18(21,22)23/h7-9,11-12H,3-6H2,1-2H3/b16-15-
InChIKeyLMQOTHYGIKBQNY-NXVVXOECSA-N
XLogP5.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 55.10
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': 'Perfluorinated_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
1,1-Difluorohept-2-ynylsulfonylbenzene
CID 134858795
[(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
[(E)-6-methoxy-3-(trifluoromethyl)hex-2-en-4-yn-2-yl]sulfonylbenzene
CID 10853001
Rac-2-benzenesulfonyl-2-methyl-3-trifluoromethyl-oxirane
CID 21100322

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-ethoxy-1,1,1,2,2-pentafluorodec-3-en-5-yn-4-yl]sulfonylbenzene?
The IUPAC name of [(Z)-3-ethoxy-1,1,1,2,2-pentafluorodec-3-en-5-yn-4-yl]sulfonylbenzene (CID 177438580) is [(Z)-3-ethoxy-1,1,1,2,2-pentafluorodec-3-en-5-yn-4-yl]sulfonylbenzene.
What is the SMILES notation for [(Z)-3-ethoxy-1,1,1,2,2-pentafluorodec-3-en-5-yn-4-yl]sulfonylbenzene?
The canonical SMILES for [(Z)-3-ethoxy-1,1,1,2,2-pentafluorodec-3-en-5-yn-4-yl]sulfonylbenzene is CCCCC#C/C(=C(/OCC)C(F)(F)C(F)(F)F)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(Z)-3-ethoxy-1,1,1,2,2-pentafluorodec-3-en-5-yn-4-yl]sulfonylbenzene?
The InChIKey is LMQOTHYGIKBQNY-NXVVXOECSA-N. The full InChI is InChI=1S/C18H19F5O3S/c1-3-5-6-10-13-15(27(24,25)14-11-8-7-9-12-14)16(26-4-2)17(19,20)18(21,22)23/h7-9,11-12H,3-6H2,1-2H3/b16-15-.
What are the key properties of [(Z)-3-ethoxy-1,1,1,2,2-pentafluorodec-3-en-5-yn-4-yl]sulfonylbenzene?
[(Z)-3-ethoxy-1,1,1,2,2-pentafluorodec-3-en-5-yn-4-yl]sulfonylbenzene has a molecular weight of 410.40 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-ethoxy-1,1,1,2,2-pentafluorodec-3-en-5-yn-4-yl]sulfonylbenzene is sourced from PubChem (CID 177438580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).