methyl 6-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

C17H17F3O5S — CID 134932587

IUPACmethyl 6-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCCC1/C=C/c1ccccc1
InChIInChI=1S/C17H17F3O5S/c1-24-16(21)15-13(11-10-12-6-3-2-4-7-12)8-5-9-14(15)25-26(22,23)17(18,19)20/h2-4,6-7,10-11,13H,5,8-9H2,1H3/b11-10+
InChIKeyREWUGQUVJPXANX-ZHACJKMWSA-N
MW390.38 g/mol
LogP3.79
Rot. Bonds5

About methyl 6-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

methyl 6-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (PubChem CID 134932587) has the molecular formula C17H17F3O5S and a molecular weight of 390.38 g/mol. Its IUPAC name is methyl 6-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
PubChem CID134932587
Molecular FormulaC17H17F3O5S
Molecular Weight390.38 g/mol
Exact Mass390.07
IUPAC Namemethyl 6-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCCC1/C=C/c1ccccc1
InChIInChI=1S/C17H17F3O5S/c1-24-16(21)15-13(11-10-12-6-3-2-4-7-12)8-5-9-14(15)25-26(22,23)17(18,19)20/h2-4,6-7,10-11,13H,5,8-9H2,1H3/b11-10+
InChIKeyREWUGQUVJPXANX-ZHACJKMWSA-N
XLogP3.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The IUPAC name of methyl 6-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (CID 134932587) is methyl 6-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 6-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The canonical SMILES for methyl 6-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCCC1/C=C/c1ccccc1.
What is the InChIKey of methyl 6-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The InChIKey is REWUGQUVJPXANX-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H17F3O5S/c1-24-16(21)15-13(11-10-12-6-3-2-4-7-12)8-5-9-14(15)25-26(22,23)17(18,19)20/h2-4,6-7,10-11,13H,5,8-9H2,1H3/b11-10+.
What are the key properties of methyl 6-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
methyl 6-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate has a molecular weight of 390.38 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 134932587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).