methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate

C23H15F3O5S — CID 10813815

IUPACmethyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C23H15F3O5S/c1-30-22(27)18-12-10-14-6-2-4-8-16(14)20(18)21-17-9-5-3-7-15(17)11-13-19(21)31-32(28,29)23(24,25)26/h2-13H,1H3
InChIKeyZUORPZBYSPVOBL-UHFFFAOYSA-N
MW460.43 g/mol
LogP5.68
Rot. Bonds4

About methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate

methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate (PubChem CID 10813815) has the molecular formula C23H15F3O5S and a molecular weight of 460.43 g/mol. Its IUPAC name is methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate
PubChem CID10813815
Molecular FormulaC23H15F3O5S
Molecular Weight460.43 g/mol
Exact Mass460.06
IUPAC Namemethyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C23H15F3O5S/c1-30-22(27)18-12-10-14-6-2-4-8-16(14)20(18)21-17-9-5-3-7-15(17)11-13-19(21)31-32(28,29)23(24,25)26/h2-13H,1H3
InChIKeyZUORPZBYSPVOBL-UHFFFAOYSA-N
XLogP5.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 55.68
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 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate?
The IUPAC name of methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate (CID 10813815) is methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate is COC(=O)c1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12.
What is the InChIKey of methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate?
The InChIKey is ZUORPZBYSPVOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3O5S/c1-30-22(27)18-12-10-14-6-2-4-8-16(14)20(18)21-17-9-5-3-7-15(17)11-13-19(21)31-32(28,29)23(24,25)26/h2-13H,1H3.
What are the key properties of methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate?
methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate has a molecular weight of 460.43 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate is sourced from PubChem (CID 10813815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).