methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfonyloxy)cyclohexyl]oxypropanoate

C13H21F3O6S — CID 126611132

IUPACmethyl 2,2-dimethyl-3-[4-(trifluoromethylsulfonyloxy)cyclohexyl]oxypropanoate
SMILESCOC(=O)C(C)(C)COC1CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H21F3O6S/c1-12(2,11(17)20-3)8-21-9-4-6-10(7-5-9)22-23(18,19)13(14,15)16/h9-10H,4-8H2,1-3H3
InChIKeyWONMLVLKOSPJGE-UHFFFAOYSA-N
MW362.37 g/mol
LogP2.38
Rot. Bonds6

About methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfonyloxy)cyclohexyl]oxypropanoate

methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfonyloxy)cyclohexyl]oxypropanoate (PubChem CID 126611132) has the molecular formula C13H21F3O6S and a molecular weight of 362.37 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfonyloxy)cyclohexyl]oxypropanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[4-(trifluoromethylsulfonyloxy)cyclohexyl]oxypropanoate
PubChem CID126611132
Molecular FormulaC13H21F3O6S
Molecular Weight362.37 g/mol
Exact Mass362.10
IUPAC Namemethyl 2,2-dimethyl-3-[4-(trifluoromethylsulfonyloxy)cyclohexyl]oxypropanoate
SMILESCOC(=O)C(C)(C)COC1CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H21F3O6S/c1-12(2,11(17)20-3)8-21-9-4-6-10(7-5-9)22-23(18,19)13(14,15)16/h9-10H,4-8H2,1-3H3
InChIKeyWONMLVLKOSPJGE-UHFFFAOYSA-N
XLogP2.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfonyloxy)cyclohexyl]oxypropanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfonyloxy)cyclohexyl]oxypropanoate (CID 126611132) is methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfonyloxy)cyclohexyl]oxypropanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfonyloxy)cyclohexyl]oxypropanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfonyloxy)cyclohexyl]oxypropanoate is COC(=O)C(C)(C)COC1CCC(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfonyloxy)cyclohexyl]oxypropanoate?
The InChIKey is WONMLVLKOSPJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O6S/c1-12(2,11(17)20-3)8-21-9-4-6-10(7-5-9)22-23(18,19)13(14,15)16/h9-10H,4-8H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfonyloxy)cyclohexyl]oxypropanoate?
methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfonyloxy)cyclohexyl]oxypropanoate has a molecular weight of 362.37 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfonyloxy)cyclohexyl]oxypropanoate is sourced from PubChem (CID 126611132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).