[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene

C12H11F5O3S — CID 10520431

IUPAC[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene
SMILESCCO/C(=C/S(=O)(=O)c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F5O3S/c1-2-20-10(11(13,14)12(15,16)17)8-21(18,19)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+
InChIKeyOQDIVLIULXFUMG-CSKARUKUSA-N
MW330.27 g/mol
LogP3.54
Rot. Bonds5

About [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene

[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene (PubChem CID 10520431) has the molecular formula C12H11F5O3S and a molecular weight of 330.27 g/mol. Its IUPAC name is [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene.

Molecular Properties

Compound Name[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene
PubChem CID10520431
Molecular FormulaC12H11F5O3S
Molecular Weight330.27 g/mol
Exact Mass330.03
IUPAC Name[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene
SMILESCCO/C(=C/S(=O)(=O)c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F5O3S/c1-2-20-10(11(13,14)12(15,16)17)8-21(18,19)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+
InChIKeyOQDIVLIULXFUMG-CSKARUKUSA-N
XLogP3.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methoxymethyl Phenyl Sulfone
CID 366072
3-(Benzenesulfonyl)-1,1,1-trifluoropropan-2-one
CID 10848389
2-[(Phenylsulfonyl)methyl]oxirane
CID 11356071
[(Z)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzene
CID 13499149
2-Ethoxyethylsulfonylbenzene
CID 44377531
Dimethyl(phenyl)sulfonium nonafluorobutane-1-sulfonate
CID 22625545
1-(Benzenesulfonyl)-1-fluoropropan-2-one
CID 15685354
[(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 10800553
Ethyl 2-fluoro-2-(phenylsulfonyl)acetate
CID 14064388
3,3,3-Trifluoro-1-(phenylsulphonyl)prop-1-ene
CID 2777969
((3,3,3-Trifluoroprop-1-en-1-yl)sulfonyl)benzene
CID 5708889
(2,2,2-Trifluoro-1-methoxyethyl)sulfanylbenzene
CID 11276083

Frequently Asked Questions

What is the IUPAC name of [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene?
The IUPAC name of [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene (CID 10520431) is [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene.
What is the SMILES notation for [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene?
The canonical SMILES for [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene is CCO/C(=C/S(=O)(=O)c1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene?
The InChIKey is OQDIVLIULXFUMG-CSKARUKUSA-N. The full InChI is InChI=1S/C12H11F5O3S/c1-2-20-10(11(13,14)12(15,16)17)8-21(18,19)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+.
What are the key properties of [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene?
[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene has a molecular weight of 330.27 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene is sourced from PubChem (CID 10520431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).