[(E)-8,8,9,9,9-pentafluoronon-4-enyl] 4-methylbenzenesulfonate

C16H19F5O3S — CID 25215936

IUPAC[(E)-8,8,9,9,9-pentafluoronon-4-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC/C=C/CCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H19F5O3S/c1-13-7-9-14(10-8-13)25(22,23)24-12-6-4-2-3-5-11-15(17,18)16(19,20)21/h2-3,7-10H,4-6,11-12H2,1H3/b3-2+
InChIKeyBEZXIOXQCJWEEK-NSCUHMNNSA-N
MW386.38 g/mol
LogP5.01
Rot. Bonds9

About [(E)-8,8,9,9,9-pentafluoronon-4-enyl] 4-methylbenzenesulfonate

[(E)-8,8,9,9,9-pentafluoronon-4-enyl] 4-methylbenzenesulfonate (PubChem CID 25215936) has the molecular formula C16H19F5O3S and a molecular weight of 386.38 g/mol. Its IUPAC name is [(E)-8,8,9,9,9-pentafluoronon-4-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-8,8,9,9,9-pentafluoronon-4-enyl] 4-methylbenzenesulfonate
PubChem CID25215936
Molecular FormulaC16H19F5O3S
Molecular Weight386.38 g/mol
Exact Mass386.10
IUPAC Name[(E)-8,8,9,9,9-pentafluoronon-4-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC/C=C/CCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H19F5O3S/c1-13-7-9-14(10-8-13)25(22,23)24-12-6-4-2-3-5-11-15(17,18)16(19,20)21/h2-3,7-10H,4-6,11-12H2,1H3/b3-2+
InChIKeyBEZXIOXQCJWEEK-NSCUHMNNSA-N
XLogP5.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.38
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [(E)-8,8,9,9,9-pentafluoronon-4-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-8,8,9,9,9-pentafluoronon-4-enyl] 4-methylbenzenesulfonate (CID 25215936) is [(E)-8,8,9,9,9-pentafluoronon-4-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-8,8,9,9,9-pentafluoronon-4-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-8,8,9,9,9-pentafluoronon-4-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC/C=C/CCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [(E)-8,8,9,9,9-pentafluoronon-4-enyl] 4-methylbenzenesulfonate?
The InChIKey is BEZXIOXQCJWEEK-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H19F5O3S/c1-13-7-9-14(10-8-13)25(22,23)24-12-6-4-2-3-5-11-15(17,18)16(19,20)21/h2-3,7-10H,4-6,11-12H2,1H3/b3-2+.
What are the key properties of [(E)-8,8,9,9,9-pentafluoronon-4-enyl] 4-methylbenzenesulfonate?
[(E)-8,8,9,9,9-pentafluoronon-4-enyl] 4-methylbenzenesulfonate has a molecular weight of 386.38 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-8,8,9,9,9-pentafluoronon-4-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 25215936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).