[(E)-non-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C13H17F9O3S — CID 11761663

IUPAC[(E)-non-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCC/C=C/OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F9O3S/c1-2-3-4-5-6-7-8-9-25-26(23,24)13(21,22)11(16,17)10(14,15)12(18,19)20/h8-9H,2-7H2,1H3/b9-8+
InChIKeyVZUBALFWPMOPAH-CMDGGOBGSA-N
MW424.33 g/mol
LogP5.63
Rot. Bonds11

About [(E)-non-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[(E)-non-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 11761663) has the molecular formula C13H17F9O3S and a molecular weight of 424.33 g/mol. Its IUPAC name is [(E)-non-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[(E)-non-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID11761663
Molecular FormulaC13H17F9O3S
Molecular Weight424.33 g/mol
Exact Mass424.08
IUPAC Name[(E)-non-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCC/C=C/OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F9O3S/c1-2-3-4-5-6-7-8-9-25-26(23,24)13(21,22)11(16,17)10(14,15)12(18,19)20/h8-9H,2-7H2,1H3/b9-8+
InChIKeyVZUBALFWPMOPAH-CMDGGOBGSA-N
XLogP5.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.33
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

Trifluoromethanesulfonic acid 1-heptenyl ester
CID 101452725
[(Z)-dec-1-enyl] trifluoromethanesulfonate
CID 101793985
N-[[(Z)-dec-1-enoxy]-oxo-(trifluoromethyl)-lambda6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
CID 101793988
[(Z)-non-1-enyl] trifluoromethanesulfonate
CID 154718374
[(Z)-dec-1-enoxy]-oxo-(trifluoromethyl)-(trifluoromethylsulfonylmethylidene)-lambda6-sulfane
CID 177855042
bis(trifluoromethylsulfonyl)methylidene-[(Z)-dec-1-enoxy]-oxo-(trifluoromethyl)-lambda6-sulfane
CID 177855047
3-[(Z)-dec-1-enoxy]-4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azacyclohex-2-ene 1,1,3-trioxide
CID 177855049
[(Z)-oct-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 11732336
12,12-Difluorododec-1-enyl methanesulfonate
CID 88000504
2,2,2-trifluoroethyl (E)-oct-1-ene-1-sulfonate
CID 88547772
2,2,2-Trifluoroethyl oct-1-ene-1-sulfonate
CID 123616601
Undec-3-en-3-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 142784275

Frequently Asked Questions

What is the IUPAC name of [(E)-non-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [(E)-non-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 11761663) is [(E)-non-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [(E)-non-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [(E)-non-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCCCC/C=C/OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(E)-non-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is VZUBALFWPMOPAH-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H17F9O3S/c1-2-3-4-5-6-7-8-9-25-26(23,24)13(21,22)11(16,17)10(14,15)12(18,19)20/h8-9H,2-7H2,1H3/b9-8+.
What are the key properties of [(E)-non-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[(E)-non-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 424.33 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-non-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 11761663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).