methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate

C16H19F3O5S — CID 58909683

IUPACmethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H19F3O5S/c1-23-15(20)10-11-2-4-12(5-3-11)13-6-8-14(9-7-13)24-25(21,22)16(17,18)19/h6-9,11-12H,2-5,10H2,1H3
InChIKeyKXBHAJSVWZLHSQ-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.75
Rot. Bonds5

About methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate

methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate (PubChem CID 58909683) has the molecular formula C16H19F3O5S and a molecular weight of 380.38 g/mol. Its IUPAC name is methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
PubChem CID58909683
Molecular FormulaC16H19F3O5S
Molecular Weight380.38 g/mol
Exact Mass380.09
IUPAC Namemethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H19F3O5S/c1-23-15(20)10-11-2-4-12(5-3-11)13-6-8-14(9-7-13)24-25(21,22)16(17,18)19/h6-9,11-12H,2-5,10H2,1H3
InChIKeyKXBHAJSVWZLHSQ-UHFFFAOYSA-N
XLogP3.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.75
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 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate (CID 58909683) is methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate?
The InChIKey is KXBHAJSVWZLHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O5S/c1-23-15(20)10-11-2-4-12(5-3-11)13-6-8-14(9-7-13)24-25(21,22)16(17,18)19/h6-9,11-12H,2-5,10H2,1H3.
What are the key properties of methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate has a molecular weight of 380.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate is sourced from PubChem (CID 58909683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).