(E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-phenyl-1-thiophen-3-ylhept-2-en-1-one

C17H9F9OS — CID 139095333

IUPAC(E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-phenyl-1-thiophen-3-ylhept-2-en-1-one
SMILESO=C(/C(=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)c1ccsc1
InChIInChI=1S/C17H9F9OS/c18-14(19,15(20,21)16(22,23)17(24,25)26)8-12(10-4-2-1-3-5-10)13(27)11-6-7-28-9-11/h1-9H/b12-8+
InChIKeyQGGFKTCZMLBBKJ-XYOKQWHBSA-N
MW432.31 g/mol
LogP6.48
Rot. Bonds6

About (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-phenyl-1-thiophen-3-ylhept-2-en-1-one

(E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-phenyl-1-thiophen-3-ylhept-2-en-1-one (PubChem CID 139095333) has the molecular formula C17H9F9OS and a molecular weight of 432.31 g/mol. Its IUPAC name is (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-phenyl-1-thiophen-3-ylhept-2-en-1-one.

Molecular Properties

Compound Name(E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-phenyl-1-thiophen-3-ylhept-2-en-1-one
PubChem CID139095333
Molecular FormulaC17H9F9OS
Molecular Weight432.31 g/mol
Exact Mass432.02
IUPAC Name(E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-phenyl-1-thiophen-3-ylhept-2-en-1-one
SMILESO=C(/C(=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)c1ccsc1
InChIInChI=1S/C17H9F9OS/c18-14(19,15(20,21)16(22,23)17(24,25)26)8-12(10-4-2-1-3-5-10)13(27)11-6-7-28-9-11/h1-9H/b12-8+
InChIKeyQGGFKTCZMLBBKJ-XYOKQWHBSA-N
XLogP6.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.31
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-phenyl-1-thiophen-3-ylhept-2-en-1-one?
The IUPAC name of (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-phenyl-1-thiophen-3-ylhept-2-en-1-one (CID 139095333) is (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-phenyl-1-thiophen-3-ylhept-2-en-1-one.
What is the SMILES notation for (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-phenyl-1-thiophen-3-ylhept-2-en-1-one?
The canonical SMILES for (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-phenyl-1-thiophen-3-ylhept-2-en-1-one is O=C(/C(=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)c1ccsc1.
What is the InChIKey of (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-phenyl-1-thiophen-3-ylhept-2-en-1-one?
The InChIKey is QGGFKTCZMLBBKJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H9F9OS/c18-14(19,15(20,21)16(22,23)17(24,25)26)8-12(10-4-2-1-3-5-10)13(27)11-6-7-28-9-11/h1-9H/b12-8+.
What are the key properties of (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-phenyl-1-thiophen-3-ylhept-2-en-1-one?
(E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-phenyl-1-thiophen-3-ylhept-2-en-1-one has a molecular weight of 432.31 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-phenyl-1-thiophen-3-ylhept-2-en-1-one is sourced from PubChem (CID 139095333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).