3-(trifluoromethyl)but-3-enyl 4-methylbenzenesulfonate

C12H13F3O3S — CID 134854529

IUPAC3-(trifluoromethyl)but-3-enyl 4-methylbenzenesulfonate
SMILESC=C(CCOS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C12H13F3O3S/c1-9-3-5-11(6-4-9)19(16,17)18-8-7-10(2)12(13,14)15/h3-6H,2,7-8H2,1H3
InChIKeyICUSNQHPMABOKF-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.21
Rot. Bonds5

About 3-(trifluoromethyl)but-3-enyl 4-methylbenzenesulfonate

3-(trifluoromethyl)but-3-enyl 4-methylbenzenesulfonate (PubChem CID 134854529) has the molecular formula C12H13F3O3S and a molecular weight of 294.29 g/mol. Its IUPAC name is 3-(trifluoromethyl)but-3-enyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(trifluoromethyl)but-3-enyl 4-methylbenzenesulfonate
PubChem CID134854529
Molecular FormulaC12H13F3O3S
Molecular Weight294.29 g/mol
Exact Mass294.05
IUPAC Name3-(trifluoromethyl)but-3-enyl 4-methylbenzenesulfonate
SMILESC=C(CCOS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C12H13F3O3S/c1-9-3-5-11(6-4-9)19(16,17)18-8-7-10(2)12(13,14)15/h3-6H,2,7-8H2,1H3
InChIKeyICUSNQHPMABOKF-UHFFFAOYSA-N
XLogP3.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.21
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'}

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Related Compounds

Methyl p-toluenesulfonate
CID 6645
Ethyl p-methylbenzenesulfonate
CID 6638
Butyl-p-toluenesulfonate
CID 13066
p-Toluenesulfonic acid, 2-propynyl ester
CID 22547
Ethanol, 2-chloro-, 1-(4-methylbenzenesulfonate)
CID 6639
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
Isopropyl tosylate
CID 598985
Isobutyl p-toluenesulfonate
CID 310590
3-Chloropropyl p-toluenesulfonate
CID 69434

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)but-3-enyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(trifluoromethyl)but-3-enyl 4-methylbenzenesulfonate (CID 134854529) is 3-(trifluoromethyl)but-3-enyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(trifluoromethyl)but-3-enyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(trifluoromethyl)but-3-enyl 4-methylbenzenesulfonate is C=C(CCOS(=O)(=O)c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)but-3-enyl 4-methylbenzenesulfonate?
The InChIKey is ICUSNQHPMABOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3S/c1-9-3-5-11(6-4-9)19(16,17)18-8-7-10(2)12(13,14)15/h3-6H,2,7-8H2,1H3.
What are the key properties of 3-(trifluoromethyl)but-3-enyl 4-methylbenzenesulfonate?
3-(trifluoromethyl)but-3-enyl 4-methylbenzenesulfonate has a molecular weight of 294.29 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)but-3-enyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134854529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).