[(Z)-6-methoxy-3-(trifluoromethyl)hex-2-en-4-yn-2-yl]sulfonylbenzene

C14H13F3O3S — CID 10805486

IUPAC[(Z)-6-methoxy-3-(trifluoromethyl)hex-2-en-4-yn-2-yl]sulfonylbenzene
SMILESCOCC#C/C(=C(\C)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H13F3O3S/c1-11(13(14(15,16)17)9-6-10-20-2)21(18,19)12-7-4-3-5-8-12/h3-5,7-8H,10H2,1-2H3/b13-11-
InChIKeyUPVULOWRMUQWAA-QBFSEMIESA-N
MW318.32 g/mol
LogP2.95
Rot. Bonds3

About [(Z)-6-methoxy-3-(trifluoromethyl)hex-2-en-4-yn-2-yl]sulfonylbenzene

[(Z)-6-methoxy-3-(trifluoromethyl)hex-2-en-4-yn-2-yl]sulfonylbenzene (PubChem CID 10805486) has the molecular formula C14H13F3O3S and a molecular weight of 318.32 g/mol. Its IUPAC name is [(Z)-6-methoxy-3-(trifluoromethyl)hex-2-en-4-yn-2-yl]sulfonylbenzene.

Molecular Properties

Compound Name[(Z)-6-methoxy-3-(trifluoromethyl)hex-2-en-4-yn-2-yl]sulfonylbenzene
PubChem CID10805486
Molecular FormulaC14H13F3O3S
Molecular Weight318.32 g/mol
Exact Mass318.05
IUPAC Name[(Z)-6-methoxy-3-(trifluoromethyl)hex-2-en-4-yn-2-yl]sulfonylbenzene
SMILESCOCC#C/C(=C(\C)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H13F3O3S/c1-11(13(14(15,16)17)9-6-10-20-2)21(18,19)12-7-4-3-5-8-12/h3-5,7-8H,10H2,1-2H3/b13-11-
InChIKeyUPVULOWRMUQWAA-QBFSEMIESA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Ethoxyethylsulfonylbenzene
CID 44377531
1,1-Difluoropentylphenyl sulfone
CID 12158449
1,1-Difluorobutylphenyl sulfone
CID 12155709
1,1-Difluoropropylphenyl sulfone
CID 12155710
1,1-Difluoroethyl Phenyl Sulfone
CID 12155711
1,1-Difluorohexylphenyl sulfone
CID 12158448
Benzene, [(3,3,3-trifluoro-1-methylpropyl)sulfonyl]-
CID 21100326
((e)-4,4,4-Trifluoro-but-2-ene-2-sulfonyl)-benzene
CID 67549587
1,1-Difluoroprop-1-en-2-ylsulfonylbenzene
CID 10751286
1,1-Difluoropent-1-en-2-ylsulfonylbenzene
CID 10752935
2-(Benzenesulfonyl)ethyl trifluoromethanesulfonate
CID 10781786
(1-Fluoro-2-methylprop-1-enyl)sulfonylbenzene
CID 13866141

Frequently Asked Questions

What is the IUPAC name of [(Z)-6-methoxy-3-(trifluoromethyl)hex-2-en-4-yn-2-yl]sulfonylbenzene?
The IUPAC name of [(Z)-6-methoxy-3-(trifluoromethyl)hex-2-en-4-yn-2-yl]sulfonylbenzene (CID 10805486) is [(Z)-6-methoxy-3-(trifluoromethyl)hex-2-en-4-yn-2-yl]sulfonylbenzene.
What is the SMILES notation for [(Z)-6-methoxy-3-(trifluoromethyl)hex-2-en-4-yn-2-yl]sulfonylbenzene?
The canonical SMILES for [(Z)-6-methoxy-3-(trifluoromethyl)hex-2-en-4-yn-2-yl]sulfonylbenzene is COCC#C/C(=C(\C)S(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of [(Z)-6-methoxy-3-(trifluoromethyl)hex-2-en-4-yn-2-yl]sulfonylbenzene?
The InChIKey is UPVULOWRMUQWAA-QBFSEMIESA-N. The full InChI is InChI=1S/C14H13F3O3S/c1-11(13(14(15,16)17)9-6-10-20-2)21(18,19)12-7-4-3-5-8-12/h3-5,7-8H,10H2,1-2H3/b13-11-.
What are the key properties of [(Z)-6-methoxy-3-(trifluoromethyl)hex-2-en-4-yn-2-yl]sulfonylbenzene?
[(Z)-6-methoxy-3-(trifluoromethyl)hex-2-en-4-yn-2-yl]sulfonylbenzene has a molecular weight of 318.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-6-methoxy-3-(trifluoromethyl)hex-2-en-4-yn-2-yl]sulfonylbenzene is sourced from PubChem (CID 10805486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).