[(Z)-6-oxohept-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C11H11F9O4S — CID 24755177

IUPAC[(Z)-6-oxohept-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(=O)CCC/C=C\OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F9O4S/c1-7(21)5-3-2-4-6-24-25(22,23)11(19,20)9(14,15)8(12,13)10(16,17)18/h4,6H,2-3,5H2,1H3/b6-4-
InChIKeyXGRYJLSOADTECJ-XQRVVYSFSA-N
MW410.25 g/mol
LogP4.03
Rot. Bonds9

About [(Z)-6-oxohept-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[(Z)-6-oxohept-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 24755177) has the molecular formula C11H11F9O4S and a molecular weight of 410.25 g/mol. Its IUPAC name is [(Z)-6-oxohept-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[(Z)-6-oxohept-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID24755177
Molecular FormulaC11H11F9O4S
Molecular Weight410.25 g/mol
Exact Mass410.02
IUPAC Name[(Z)-6-oxohept-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(=O)CCC/C=C\OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F9O4S/c1-7(21)5-3-2-4-6-24-25(22,23)11(19,20)9(14,15)8(12,13)10(16,17)18/h4,6H,2-3,5H2,1H3/b6-4-
InChIKeyXGRYJLSOADTECJ-XQRVVYSFSA-N
XLogP4.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-6-oxohept-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [(Z)-6-oxohept-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 24755177) is [(Z)-6-oxohept-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [(Z)-6-oxohept-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [(Z)-6-oxohept-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(=O)CCC/C=C\OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(Z)-6-oxohept-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is XGRYJLSOADTECJ-XQRVVYSFSA-N. The full InChI is InChI=1S/C11H11F9O4S/c1-7(21)5-3-2-4-6-24-25(22,23)11(19,20)9(14,15)8(12,13)10(16,17)18/h4,6H,2-3,5H2,1H3/b6-4-.
What are the key properties of [(Z)-6-oxohept-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[(Z)-6-oxohept-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 410.25 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-6-oxohept-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 24755177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).