[(E)-11,11,11-trifluoroundec-8-enyl] 4-methylbenzenesulfonate

C18H25F3O3S — CID 90276510

IUPAC[(E)-11,11,11-trifluoroundec-8-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCC/C=C/CC(F)(F)F)cc1
InChIInChI=1S/C18H25F3O3S/c1-16-10-12-17(13-11-16)25(22,23)24-15-9-7-5-3-2-4-6-8-14-18(19,20)21/h6,8,10-13H,2-5,7,9,14-15H2,1H3/b8-6+
InChIKeyKQMCEBWBPQPYLP-SOFGYWHQSA-N
MW378.46 g/mol
LogP5.55
Rot. Bonds11

About [(E)-11,11,11-trifluoroundec-8-enyl] 4-methylbenzenesulfonate

[(E)-11,11,11-trifluoroundec-8-enyl] 4-methylbenzenesulfonate (PubChem CID 90276510) has the molecular formula C18H25F3O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is [(E)-11,11,11-trifluoroundec-8-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-11,11,11-trifluoroundec-8-enyl] 4-methylbenzenesulfonate
PubChem CID90276510
Molecular FormulaC18H25F3O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC Name[(E)-11,11,11-trifluoroundec-8-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCC/C=C/CC(F)(F)F)cc1
InChIInChI=1S/C18H25F3O3S/c1-16-10-12-17(13-11-16)25(22,23)24-15-9-7-5-3-2-4-6-8-14-18(19,20)21/h6,8,10-13H,2-5,7,9,14-15H2,1H3/b8-6+
InChIKeyKQMCEBWBPQPYLP-SOFGYWHQSA-N
XLogP5.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.46
LogP ≤ 55.55
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl p-methylbenzenesulfonate
CID 6638
Butyl-p-toluenesulfonate
CID 13066
Propyl p-toluenesulfonate
CID 69035
Cyclohexyl p-toluenesulfonate
CID 13722
1H,1H,7H-Dodecafluoroheptyl toluene-4-sulphonate
CID 562853
2-Pentanol, 2-(4-methylbenzenesulfonate)
CID 99753
Isobutyl p-toluenesulfonate
CID 310590
2-Propanol, 1,1,1,3,3,3-hexafluoro-, 2-(4-methylbenzenesulfonate)
CID 98916
Hexyl p-Toluenesulfonate
CID 220448
Cyclopentyl 4-methylbenzene-1-sulfonate
CID 317685
2,2,3,3-Tetrafluoropropyl 4-toluenesulfonate
CID 2060597
2,2,3,3,3-Pentafluoropropyl p-Toluenesulfonate
CID 2776017

Frequently Asked Questions

What is the IUPAC name of [(E)-11,11,11-trifluoroundec-8-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-11,11,11-trifluoroundec-8-enyl] 4-methylbenzenesulfonate (CID 90276510) is [(E)-11,11,11-trifluoroundec-8-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-11,11,11-trifluoroundec-8-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-11,11,11-trifluoroundec-8-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCC/C=C/CC(F)(F)F)cc1.
What is the InChIKey of [(E)-11,11,11-trifluoroundec-8-enyl] 4-methylbenzenesulfonate?
The InChIKey is KQMCEBWBPQPYLP-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H25F3O3S/c1-16-10-12-17(13-11-16)25(22,23)24-15-9-7-5-3-2-4-6-8-14-18(19,20)21/h6,8,10-13H,2-5,7,9,14-15H2,1H3/b8-6+.
What are the key properties of [(E)-11,11,11-trifluoroundec-8-enyl] 4-methylbenzenesulfonate?
[(E)-11,11,11-trifluoroundec-8-enyl] 4-methylbenzenesulfonate has a molecular weight of 378.46 g/mol, XLogP of 5.55, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-11,11,11-trifluoroundec-8-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 90276510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).