(E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol

C21H17F5O2S — CID 10502637

IUPAC(E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol
SMILESCCO/C(=C(/Sc1ccccc1)C(O)C#Cc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H17F5O2S/c1-2-28-19(20(22,23)21(24,25)26)18(29-16-11-7-4-8-12-16)17(27)14-13-15-9-5-3-6-10-15/h3-12,17,27H,2H2,1H3/b19-18+
InChIKeyQCOVLUBGKXOUBG-VHEBQXMUSA-N
MW428.42 g/mol
LogP5.64
Rot. Bonds6

About (E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol

(E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol (PubChem CID 10502637) has the molecular formula C21H17F5O2S and a molecular weight of 428.42 g/mol. Its IUPAC name is (E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol.

Molecular Properties

Compound Name(E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol
PubChem CID10502637
Molecular FormulaC21H17F5O2S
Molecular Weight428.42 g/mol
Exact Mass428.09
IUPAC Name(E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol
SMILESCCO/C(=C(/Sc1ccccc1)C(O)C#Cc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H17F5O2S/c1-2-28-19(20(22,23)21(24,25)26)18(29-16-11-7-4-8-12-16)17(27)14-13-15-9-5-3-6-10-15/h3-12,17,27H,2H2,1H3/b19-18+
InChIKeyQCOVLUBGKXOUBG-VHEBQXMUSA-N
XLogP5.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.42
LogP ≤ 55.64
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-ethoxy-5,5,5-trifluoro-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene
CID 10641442
(1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol
CID 10523813
(2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol
CID 10626188
(E)-3-ethoxy-4,4,5,5,5-pentafluoro-1-phenyl-2-phenylsulfanylpent-2-en-1-ol
CID 10668922
[(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene
CID 10712042
(E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol
CID 10786243
(E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol
CID 10808324
(1E,4E)-5-ethoxy-6,6,6-trifluoro-4-methylsulfanyl-1-phenylhexa-1,4-dien-3-ol
CID 10829347
(E)-1,1-difluoro-4-phenyl-1-phenylsulfanylbut-3-en-2-ol
CID 11358302
(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-ol
CID 11003664
(1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-4-methylsulfanyl-1-phenylhepta-1,4-dien-3-ol
CID 10523037
(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-ol
CID 10693000

Frequently Asked Questions

What is the IUPAC name of (E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol?
The IUPAC name of (E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol (CID 10502637) is (E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol.
What is the SMILES notation for (E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol?
The canonical SMILES for (E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol is CCO/C(=C(/Sc1ccccc1)C(O)C#Cc1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol?
The InChIKey is QCOVLUBGKXOUBG-VHEBQXMUSA-N. The full InChI is InChI=1S/C21H17F5O2S/c1-2-28-19(20(22,23)21(24,25)26)18(29-16-11-7-4-8-12-16)17(27)14-13-15-9-5-3-6-10-15/h3-12,17,27H,2H2,1H3/b19-18+.
What are the key properties of (E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol?
(E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol has a molecular weight of 428.42 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol is sourced from PubChem (CID 10502637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).