methyl 2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate

C13H9F3O5S — CID 11034997

IUPACmethyl 2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C13H9F3O5S/c1-20-12(17)11-9-5-3-2-4-8(9)6-7-10(11)21-22(18,19)13(14,15)16/h2-7H,1H3
InChIKeyBDXDWDCWSCPFEW-UHFFFAOYSA-N
MW334.27 g/mol
LogP2.85
Rot. Bonds3

About methyl 2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate

methyl 2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate (PubChem CID 11034997) has the molecular formula C13H9F3O5S and a molecular weight of 334.27 g/mol. Its IUPAC name is methyl 2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
PubChem CID11034997
Molecular FormulaC13H9F3O5S
Molecular Weight334.27 g/mol
Exact Mass334.01
IUPAC Namemethyl 2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C13H9F3O5S/c1-20-12(17)11-9-5-3-2-4-8(9)6-7-10(11)21-22(18,19)13(14,15)16/h2-7H,1H3
InChIKeyBDXDWDCWSCPFEW-UHFFFAOYSA-N
XLogP2.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 52.85
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-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
The IUPAC name of methyl 2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate (CID 11034997) is methyl 2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate.
What is the SMILES notation for methyl 2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
The canonical SMILES for methyl 2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate is COC(=O)c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12.
What is the InChIKey of methyl 2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
The InChIKey is BDXDWDCWSCPFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O5S/c1-20-12(17)11-9-5-3-2-4-8(9)6-7-10(11)21-22(18,19)13(14,15)16/h2-7H,1H3.
What are the key properties of methyl 2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
methyl 2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate has a molecular weight of 334.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate is sourced from PubChem (CID 11034997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).