methyl 4-[3-(1H-imidazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate

C15H13F3N2O5S — CID 173279624

IUPACmethyl 4-[3-(1H-imidazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(C=CCc2ncc[nH]2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H13F3N2O5S/c1-24-14(21)11-6-5-10(3-2-4-13-19-7-8-20-13)9-12(11)25-26(22,23)15(16,17)18/h2-3,5-9H,4H2,1H3,(H,19,20)
InChIKeyPIGVKQBRSDXIMQ-UHFFFAOYSA-N
MW390.34 g/mol
LogP2.68
Rot. Bonds6

About methyl 4-[3-(1H-imidazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate

methyl 4-[3-(1H-imidazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 173279624) has the molecular formula C15H13F3N2O5S and a molecular weight of 390.34 g/mol. Its IUPAC name is methyl 4-[3-(1H-imidazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(1H-imidazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate
PubChem CID173279624
Molecular FormulaC15H13F3N2O5S
Molecular Weight390.34 g/mol
Exact Mass390.05
IUPAC Namemethyl 4-[3-(1H-imidazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(C=CCc2ncc[nH]2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H13F3N2O5S/c1-24-14(21)11-6-5-10(3-2-4-13-19-7-8-20-13)9-12(11)25-26(22,23)15(16,17)18/h2-3,5-9H,4H2,1H3,(H,19,20)
InChIKeyPIGVKQBRSDXIMQ-UHFFFAOYSA-N
XLogP2.68
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 4-[(E)-3-imidazol-1-ylprop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate
CID 18399498
Methyl 4-[3-(imidazol-1-yl)prop-1-en-1-yl]-2-(trifluoromethylsulphonyloxy)benzoate
CID 53695128
Methyl 4-[2-(4-fluorophenyl)-3-imidazol-1-ylpropyl]-2-(trifluoromethylsulfonyloxy)benzoate
CID 140435257
1H-imidazol-2-yl-[2-methoxy-4-(trifluoromethyl)phenyl]methanone
CID 171574008
methyl 4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate
CID 173296159
methyl 2-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoate
CID 177269225
1-[2-(difluoromethoxy)phenyl]-2-(1H-imidazol-2-yl)ethanone
CID 43341168
2-[2-(1H-imidazol-2-yl)ethoxy]benzoic acid
CID 54252987
methyl 4-[(1H-imidazole-2-carbonylamino)methyl]-2-methoxybenzoate
CID 67115132
2-hydroxybenzoic acid;2-methyl-1H-imidazole
CID 67764725
methyl 5-(1H-imidazol-2-ylmethyl)-2-methoxybenzoate
CID 70490809
4-(1H-imidazol-2-ylmethyl)-2-methoxybenzoic acid
CID 70490835

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(1H-imidazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 4-[3-(1H-imidazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate (CID 173279624) is methyl 4-[3-(1H-imidazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 4-[3-(1H-imidazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 4-[3-(1H-imidazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(C=CCc2ncc[nH]2)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 4-[3-(1H-imidazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is PIGVKQBRSDXIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O5S/c1-24-14(21)11-6-5-10(3-2-4-13-19-7-8-20-13)9-12(11)25-26(22,23)15(16,17)18/h2-3,5-9H,4H2,1H3,(H,19,20).
What are the key properties of methyl 4-[3-(1H-imidazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate?
methyl 4-[3-(1H-imidazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 390.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1H-imidazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 173279624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).