(E)-3-ethoxy-4,4,5,5,5-pentafluoro-1-phenyl-2-phenylsulfanylpent-2-en-1-ol

C19H17F5O2S — CID 10668922

IUPAC(E)-3-ethoxy-4,4,5,5,5-pentafluoro-1-phenyl-2-phenylsulfanylpent-2-en-1-ol
SMILESCCO/C(=C(/Sc1ccccc1)C(O)c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H17F5O2S/c1-2-26-17(18(20,21)19(22,23)24)16(27-14-11-7-4-8-12-14)15(25)13-9-5-3-6-10-13/h3-12,15,25H,2H2,1H3/b17-16+
InChIKeyWCUPSWMJZDLIIP-WUKNDPDISA-N
MW404.40 g/mol
LogP5.96
Rot. Bonds7

About (E)-3-ethoxy-4,4,5,5,5-pentafluoro-1-phenyl-2-phenylsulfanylpent-2-en-1-ol

(E)-3-ethoxy-4,4,5,5,5-pentafluoro-1-phenyl-2-phenylsulfanylpent-2-en-1-ol (PubChem CID 10668922) has the molecular formula C19H17F5O2S and a molecular weight of 404.40 g/mol. Its IUPAC name is (E)-3-ethoxy-4,4,5,5,5-pentafluoro-1-phenyl-2-phenylsulfanylpent-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-ethoxy-4,4,5,5,5-pentafluoro-1-phenyl-2-phenylsulfanylpent-2-en-1-ol
PubChem CID10668922
Molecular FormulaC19H17F5O2S
Molecular Weight404.40 g/mol
Exact Mass404.09
IUPAC Name(E)-3-ethoxy-4,4,5,5,5-pentafluoro-1-phenyl-2-phenylsulfanylpent-2-en-1-ol
SMILESCCO/C(=C(/Sc1ccccc1)C(O)c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H17F5O2S/c1-2-26-17(18(20,21)19(22,23)24)16(27-14-11-7-4-8-12-14)15(25)13-9-5-3-6-10-13/h3-12,15,25H,2H2,1H3/b17-16+
InChIKeyWCUPSWMJZDLIIP-WUKNDPDISA-N
XLogP5.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.40
LogP ≤ 55.96
H-Bond Donors ≤ 51
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

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CID 52949995
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CID 56968616
2,2-Difluoro-1-phenyl-2-phenylsulfonylethanol
CID 14291989
4-Fluoro-4'-(methylthio)benzhydrol
CID 2759039
1-{4-[(Trifluoromethyl)sulfanyl]phenyl}ethan-1-ol
CID 63896063
1-(4-Phenylsulfanylphenyl)ethanol
CID 238613
1-Phenyl-3-(phenylthio)propan-1-ol
CID 12488334
(1R)-1-phenyl-3-phenylsulfanylpropan-1-ol
CID 93514489
2,2-Difluoro-1-(4-methylphenyl)-2-phenylsulfonylethanol
CID 14291991
(1R)-1-[4-(phenylsulfanyl)phenyl]ethan-1-ol
CID 63812905
(1S)-1-(4-(phenylsulfanyl)phenyl)ethan-1-ol
CID 78951886
2-(Benzenesulfonyl)-2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanol
CID 13460268

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethoxy-4,4,5,5,5-pentafluoro-1-phenyl-2-phenylsulfanylpent-2-en-1-ol?
The IUPAC name of (E)-3-ethoxy-4,4,5,5,5-pentafluoro-1-phenyl-2-phenylsulfanylpent-2-en-1-ol (CID 10668922) is (E)-3-ethoxy-4,4,5,5,5-pentafluoro-1-phenyl-2-phenylsulfanylpent-2-en-1-ol.
What is the SMILES notation for (E)-3-ethoxy-4,4,5,5,5-pentafluoro-1-phenyl-2-phenylsulfanylpent-2-en-1-ol?
The canonical SMILES for (E)-3-ethoxy-4,4,5,5,5-pentafluoro-1-phenyl-2-phenylsulfanylpent-2-en-1-ol is CCO/C(=C(/Sc1ccccc1)C(O)c1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-3-ethoxy-4,4,5,5,5-pentafluoro-1-phenyl-2-phenylsulfanylpent-2-en-1-ol?
The InChIKey is WCUPSWMJZDLIIP-WUKNDPDISA-N. The full InChI is InChI=1S/C19H17F5O2S/c1-2-26-17(18(20,21)19(22,23)24)16(27-14-11-7-4-8-12-14)15(25)13-9-5-3-6-10-13/h3-12,15,25H,2H2,1H3/b17-16+.
What are the key properties of (E)-3-ethoxy-4,4,5,5,5-pentafluoro-1-phenyl-2-phenylsulfanylpent-2-en-1-ol?
(E)-3-ethoxy-4,4,5,5,5-pentafluoro-1-phenyl-2-phenylsulfanylpent-2-en-1-ol has a molecular weight of 404.40 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethoxy-4,4,5,5,5-pentafluoro-1-phenyl-2-phenylsulfanylpent-2-en-1-ol is sourced from PubChem (CID 10668922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).