[2-(4,5-dimethylhex-4-enyl)phenyl] trifluoromethanesulfonate

C15H19F3O3S — CID 135074384

IUPAC[2-(4,5-dimethylhex-4-enyl)phenyl] trifluoromethanesulfonate
SMILESCC(C)=C(C)CCCc1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H19F3O3S/c1-11(2)12(3)7-6-9-13-8-4-5-10-14(13)21-22(19,20)15(16,17)18/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyGCFCGSQYXGBBNC-UHFFFAOYSA-N
MW336.38 g/mol
LogP4.59
Rot. Bonds6

About [2-(4,5-dimethylhex-4-enyl)phenyl] trifluoromethanesulfonate

[2-(4,5-dimethylhex-4-enyl)phenyl] trifluoromethanesulfonate (PubChem CID 135074384) has the molecular formula C15H19F3O3S and a molecular weight of 336.38 g/mol. Its IUPAC name is [2-(4,5-dimethylhex-4-enyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(4,5-dimethylhex-4-enyl)phenyl] trifluoromethanesulfonate
PubChem CID135074384
Molecular FormulaC15H19F3O3S
Molecular Weight336.38 g/mol
Exact Mass336.10
IUPAC Name[2-(4,5-dimethylhex-4-enyl)phenyl] trifluoromethanesulfonate
SMILESCC(C)=C(C)CCCc1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H19F3O3S/c1-11(2)12(3)7-6-9-13-8-4-5-10-14(13)21-22(19,20)15(16,17)18/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyGCFCGSQYXGBBNC-UHFFFAOYSA-N
XLogP4.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2-Methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 429734
4-Methylphenyl trifluoromethanesulphonate
CID 572481
7-(2-Hydroxy-phenyl)-heptanesulfonyl fluoride
CID 23725185
4-Methylphenyl nonafluorobutane-1-sulfonate
CID 13168749
4-(Trifluoromethyl)phenyl methanesulfonate
CID 15629018
o-Tolyl Trifluoromethanesulfonate
CID 572025
4-Tert-butylphenyl methanesulfonate
CID 5159894
3-(Trifluoromethyl)phenyl trifluoromethanesulphonate
CID 10685169
4-Biphenylyl Trifluoromethanesulfonate
CID 11077493
Phenol, nonyl-, potassium salt (1:1)
CID 23688932
Phenol, nonyl-, sodium salt (1:1)
CID 23688997
2-Isopropylphenyl sulfamate
CID 23161118

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethylhex-4-enyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(4,5-dimethylhex-4-enyl)phenyl] trifluoromethanesulfonate (CID 135074384) is [2-(4,5-dimethylhex-4-enyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(4,5-dimethylhex-4-enyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(4,5-dimethylhex-4-enyl)phenyl] trifluoromethanesulfonate is CC(C)=C(C)CCCc1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-(4,5-dimethylhex-4-enyl)phenyl] trifluoromethanesulfonate?
The InChIKey is GCFCGSQYXGBBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O3S/c1-11(2)12(3)7-6-9-13-8-4-5-10-14(13)21-22(19,20)15(16,17)18/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of [2-(4,5-dimethylhex-4-enyl)phenyl] trifluoromethanesulfonate?
[2-(4,5-dimethylhex-4-enyl)phenyl] trifluoromethanesulfonate has a molecular weight of 336.38 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethylhex-4-enyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135074384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).