methyl 3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)benzoate

C19H21F3O5S — CID 22252795

IUPACmethyl 3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H21F3O5S/c1-26-17(23)14-2-3-16(27-28(24,25)19(20,21)22)15(7-14)18-8-11-4-12(9-18)6-13(5-11)10-18/h2-3,7,11-13H,4-6,8-10H2,1H3
InChIKeyGYGMMYLLPFPRKZ-UHFFFAOYSA-N
MW418.43 g/mol
LogP4.17
Rot. Bonds4

About methyl 3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)benzoate

methyl 3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 22252795) has the molecular formula C19H21F3O5S and a molecular weight of 418.43 g/mol. Its IUPAC name is methyl 3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID22252795
Molecular FormulaC19H21F3O5S
Molecular Weight418.43 g/mol
Exact Mass418.11
IUPAC Namemethyl 3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H21F3O5S/c1-26-17(23)14-2-3-16(27-28(24,25)19(20,21)22)15(7-14)18-8-11-4-12(9-18)6-13(5-11)10-18/h2-3,7,11-13H,4-6,8-10H2,1H3
InChIKeyGYGMMYLLPFPRKZ-UHFFFAOYSA-N
XLogP4.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 54.17
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 3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)benzoate (CID 22252795) is methyl 3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of methyl 3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is GYGMMYLLPFPRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O5S/c1-26-17(23)14-2-3-16(27-28(24,25)19(20,21)22)15(7-14)18-8-11-4-12(9-18)6-13(5-11)10-18/h2-3,7,11-13H,4-6,8-10H2,1H3.
What are the key properties of methyl 3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)benzoate?
methyl 3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 418.43 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 22252795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).