(4-butyl-3,5-dimethylphenyl) trifluoromethanesulfonate

C13H17F3O3S — CID 134968803

IUPAC(4-butyl-3,5-dimethylphenyl) trifluoromethanesulfonate
SMILESCCCCc1c(C)cc(OS(=O)(=O)C(F)(F)F)cc1C
InChIInChI=1S/C13H17F3O3S/c1-4-5-6-12-9(2)7-11(8-10(12)3)19-20(17,18)13(14,15)16/h7-8H,4-6H2,1-3H3
InChIKeyZGINPJYMVSIRQO-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.87
Rot. Bonds5

About (4-butyl-3,5-dimethylphenyl) trifluoromethanesulfonate

(4-butyl-3,5-dimethylphenyl) trifluoromethanesulfonate (PubChem CID 134968803) has the molecular formula C13H17F3O3S and a molecular weight of 310.34 g/mol. Its IUPAC name is (4-butyl-3,5-dimethylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-butyl-3,5-dimethylphenyl) trifluoromethanesulfonate
PubChem CID134968803
Molecular FormulaC13H17F3O3S
Molecular Weight310.34 g/mol
Exact Mass310.09
IUPAC Name(4-butyl-3,5-dimethylphenyl) trifluoromethanesulfonate
SMILESCCCCc1c(C)cc(OS(=O)(=O)C(F)(F)F)cc1C
InChIInChI=1S/C13H17F3O3S/c1-4-5-6-12-9(2)7-11(8-10(12)3)19-20(17,18)13(14,15)16/h7-8H,4-6H2,1-3H3
InChIKeyZGINPJYMVSIRQO-UHFFFAOYSA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methylphenyl trifluoromethanesulphonate
CID 572481
2-Naphthyl Trifluoromethanesulfonate
CID 4546341
4-Biphenylyl Trifluoromethanesulfonate
CID 11077493
4-Tert-butylphenyl methanesulfonate
CID 5159894
3,5-Di-tert-butylphenyl trifluoromethanesulfonate
CID 14938656
[(4bS,8aS)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] trifluoromethanesulfonate
CID 484410
3-(Trifluoromethyl)phenyl methanesulfonate
CID 269610
3-Tolyl trifluoromethanesulfonate
CID 572021
4-Tert-butylphenyl trifluoromethanesulfonate
CID 11011452
(2,3,6-Trimethylphenyl) trifluoromethanesulfonate
CID 11129299
(2,5-Dimethylphenyl) trifluoromethanesulfonate
CID 12727420
Trifluoromethanesulfonic acid 4-butylphenyl ester
CID 21252187

Frequently Asked Questions

What is the IUPAC name of (4-butyl-3,5-dimethylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-butyl-3,5-dimethylphenyl) trifluoromethanesulfonate (CID 134968803) is (4-butyl-3,5-dimethylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-butyl-3,5-dimethylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-butyl-3,5-dimethylphenyl) trifluoromethanesulfonate is CCCCc1c(C)cc(OS(=O)(=O)C(F)(F)F)cc1C.
What is the InChIKey of (4-butyl-3,5-dimethylphenyl) trifluoromethanesulfonate?
The InChIKey is ZGINPJYMVSIRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O3S/c1-4-5-6-12-9(2)7-11(8-10(12)3)19-20(17,18)13(14,15)16/h7-8H,4-6H2,1-3H3.
What are the key properties of (4-butyl-3,5-dimethylphenyl) trifluoromethanesulfonate?
(4-butyl-3,5-dimethylphenyl) trifluoromethanesulfonate has a molecular weight of 310.34 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-3,5-dimethylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 134968803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).