methyl 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

C10H13F3O5S — CID 13312133

IUPACmethyl 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCCC1C
InChIInChI=1S/C10H13F3O5S/c1-6-4-3-5-7(8(6)9(14)17-2)18-19(15,16)10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyWIMAPXUWVQYOLT-UHFFFAOYSA-N
MW302.27 g/mol
LogP2.10
Rot. Bonds3

About methyl 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

methyl 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (PubChem CID 13312133) has the molecular formula C10H13F3O5S and a molecular weight of 302.27 g/mol. Its IUPAC name is methyl 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
PubChem CID13312133
Molecular FormulaC10H13F3O5S
Molecular Weight302.27 g/mol
Exact Mass302.04
IUPAC Namemethyl 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCCC1C
InChIInChI=1S/C10H13F3O5S/c1-6-4-3-5-7(8(6)9(14)17-2)18-19(15,16)10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyWIMAPXUWVQYOLT-UHFFFAOYSA-N
XLogP2.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 52.10
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-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The IUPAC name of methyl 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (CID 13312133) is methyl 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The canonical SMILES for methyl 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCCC1C.
What is the InChIKey of methyl 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The InChIKey is WIMAPXUWVQYOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O5S/c1-6-4-3-5-7(8(6)9(14)17-2)18-19(15,16)10(11,12)13/h6H,3-5H2,1-2H3.
What are the key properties of methyl 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
methyl 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate has a molecular weight of 302.27 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 13312133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).