methyl 5-methyl-5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

C11H12F6O5S — CID 178085607

IUPACmethyl 5-methyl-5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC(C)(C(F)(F)F)C1
InChIInChI=1S/C11H12F6O5S/c1-9(10(12,13)14)4-3-7(6(5-9)8(18)21-2)22-23(19,20)11(15,16)17/h3-5H2,1-2H3
InChIKeyPNCDSNNACLIRTP-UHFFFAOYSA-N
MW370.27 g/mol
LogP3.03
Rot. Bonds3

About methyl 5-methyl-5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

methyl 5-methyl-5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (PubChem CID 178085607) has the molecular formula C11H12F6O5S and a molecular weight of 370.27 g/mol. Its IUPAC name is methyl 5-methyl-5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
PubChem CID178085607
Molecular FormulaC11H12F6O5S
Molecular Weight370.27 g/mol
Exact Mass370.03
IUPAC Namemethyl 5-methyl-5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC(C)(C(F)(F)F)C1
InChIInChI=1S/C11H12F6O5S/c1-9(10(12,13)14)4-3-7(6(5-9)8(18)21-2)22-23(19,20)11(15,16)17/h3-5H2,1-2H3
InChIKeyPNCDSNNACLIRTP-UHFFFAOYSA-N
XLogP3.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 53.03
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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Related Compounds

Ethyl 2-(trifluoromethanesulfonyloxy)cyclohex-1-ene-1-carboxylate
CID 394599
Methyl 2-(((trifluoromethyl)sulfonyl)oxy)cyclohex-1-enecarboxylate
CID 11077056
Methyl 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 13312133
2-[(Trifluoromethylsulfonyl)oxy]cycloheptene-1-carboxylic acid methyl ester
CID 14384481
Methyl 4,4-dimethyl-2-[(trifluoromethylsulfonyl)oxy]cyclohex-1-ene-1-carboxylate
CID 87120370
Methyl 6,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 118626292
Ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)cyclohexene-1-carboxylate
CID 11102432
Ethyl 5-tert-butyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 101023581
Methyl 3-(trifluoromethylsulfonyloxy)bicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 12114964
Ethyl 4-methyl-2-(trifluoromethanesulfonyloxy)cyclohex-1-enecarboxylate
CID 21187513
Methyl 3,3-diethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
CID 21364616
Methyl 5-propyl-2-trifluoromethanesulfonyloxycyclohex-1-enecarboxylate
CID 57552327

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The IUPAC name of methyl 5-methyl-5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (CID 178085607) is methyl 5-methyl-5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 5-methyl-5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The canonical SMILES for methyl 5-methyl-5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC(C)(C(F)(F)F)C1.
What is the InChIKey of methyl 5-methyl-5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The InChIKey is PNCDSNNACLIRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O5S/c1-9(10(12,13)14)4-3-7(6(5-9)8(18)21-2)22-23(19,20)11(15,16)17/h3-5H2,1-2H3.
What are the key properties of methyl 5-methyl-5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
methyl 5-methyl-5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate has a molecular weight of 370.27 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 178085607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).