[(E)-3-(trifluoromethyl)non-2-en-4-yn-2-yl]sulfonylbenzene

C16H17F3O2S — CID 10735172

IUPAC[(E)-3-(trifluoromethyl)non-2-en-4-yn-2-yl]sulfonylbenzene
SMILESCCCCC#C/C(=C(/C)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H17F3O2S/c1-3-4-5-9-12-15(16(17,18)19)13(2)22(20,21)14-10-7-6-8-11-14/h6-8,10-11H,3-5H2,1-2H3/b15-13+
InChIKeyPMOBYNQJEJSGFZ-FYWRMAATSA-N
MW330.37 g/mol
LogP4.49
Rot. Bonds4

About [(E)-3-(trifluoromethyl)non-2-en-4-yn-2-yl]sulfonylbenzene

[(E)-3-(trifluoromethyl)non-2-en-4-yn-2-yl]sulfonylbenzene (PubChem CID 10735172) has the molecular formula C16H17F3O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is [(E)-3-(trifluoromethyl)non-2-en-4-yn-2-yl]sulfonylbenzene.

Molecular Properties

Compound Name[(E)-3-(trifluoromethyl)non-2-en-4-yn-2-yl]sulfonylbenzene
PubChem CID10735172
Molecular FormulaC16H17F3O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC Name[(E)-3-(trifluoromethyl)non-2-en-4-yn-2-yl]sulfonylbenzene
SMILESCCCCC#C/C(=C(/C)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H17F3O2S/c1-3-4-5-9-12-15(16(17,18)19)13(2)22(20,21)14-10-7-6-8-11-14/h6-8,10-11H,3-5H2,1-2H3/b15-13+
InChIKeyPMOBYNQJEJSGFZ-FYWRMAATSA-N
XLogP4.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Phenyl t-butyl sulfone
CID 138142
Phenyl Trifluoromethyl Sulfone
CID 555605
Phenyl prop-1-ynyl sulphone
CID 137626
1-Fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)benzene
CID 11005308
Dimethyl(phenyl)sulfonium nonafluorobutane-1-sulfonate
CID 22625545
1,1-Difluoropentylphenyl sulfone
CID 12158449
(2,2,2-Trifluoroethyl)sulfonylbenzene
CID 12578046
Benzene, [(3-methyl-2-butenyl)sulfonyl]-
CID 684094
1-Tert-butylsulfanyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
CID 10499771
Benzene, [(cyclohexylidenefluoromethyl)sulfonyl]-
CID 11219008
[(E)-1,2-difluoroethenyl]sulfonylbenzene
CID 15318623
[(E)-1-fluorooct-1-enyl]sulfonylbenzene
CID 23237158

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(trifluoromethyl)non-2-en-4-yn-2-yl]sulfonylbenzene?
The IUPAC name of [(E)-3-(trifluoromethyl)non-2-en-4-yn-2-yl]sulfonylbenzene (CID 10735172) is [(E)-3-(trifluoromethyl)non-2-en-4-yn-2-yl]sulfonylbenzene.
What is the SMILES notation for [(E)-3-(trifluoromethyl)non-2-en-4-yn-2-yl]sulfonylbenzene?
The canonical SMILES for [(E)-3-(trifluoromethyl)non-2-en-4-yn-2-yl]sulfonylbenzene is CCCCC#C/C(=C(/C)S(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-3-(trifluoromethyl)non-2-en-4-yn-2-yl]sulfonylbenzene?
The InChIKey is PMOBYNQJEJSGFZ-FYWRMAATSA-N. The full InChI is InChI=1S/C16H17F3O2S/c1-3-4-5-9-12-15(16(17,18)19)13(2)22(20,21)14-10-7-6-8-11-14/h6-8,10-11H,3-5H2,1-2H3/b15-13+.
What are the key properties of [(E)-3-(trifluoromethyl)non-2-en-4-yn-2-yl]sulfonylbenzene?
[(E)-3-(trifluoromethyl)non-2-en-4-yn-2-yl]sulfonylbenzene has a molecular weight of 330.37 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(trifluoromethyl)non-2-en-4-yn-2-yl]sulfonylbenzene is sourced from PubChem (CID 10735172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).