methyl 3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

C13H9F3O5S — CID 18452917

IUPACmethyl 3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H9F3O5S/c1-20-12(17)10-6-8-4-2-3-5-9(8)7-11(10)21-22(18,19)13(14,15)16/h2-7H,1H3
InChIKeyXSVXYDYEVUYODL-UHFFFAOYSA-N
MW334.27 g/mol
LogP2.85
Rot. Bonds3

About methyl 3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

methyl 3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (PubChem CID 18452917) has the molecular formula C13H9F3O5S and a molecular weight of 334.27 g/mol. Its IUPAC name is methyl 3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
PubChem CID18452917
Molecular FormulaC13H9F3O5S
Molecular Weight334.27 g/mol
Exact Mass334.01
IUPAC Namemethyl 3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H9F3O5S/c1-20-12(17)10-6-8-4-2-3-5-9(8)7-11(10)21-22(18,19)13(14,15)16/h2-7H,1H3
InChIKeyXSVXYDYEVUYODL-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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Related Compounds

3-Methoxy-2-naphthoic acid
CID 70161
3,7-Dihydroxy-2-naphthoic Acid
CID 736299
Methyl 3-hydroxy-2-naphthoate
CID 70163
2-Naphthalenecarboxylic acid, 1-hydroxy-, methyl ester
CID 70358
Methyl 3-Methoxy-2-naphthoate
CID 296952
Methyl 1,4-dihydroxy-2-naphthoate
CID 604167
Methyl 2-hydroxy-1-naphthoate
CID 598533
3,5-Dimethoxy-2-naphthoic acid
CID 1253521
Methyl 3,5-dimethoxy-2-naphthoate
CID 1511131
3-Hydroxy-7-methoxy-2-naphthoic Acid
CID 608330
4-Fluorobenzyl 3-hydroxy-2-naphthoate
CID 977864
3-Fluorobenzyl 3-hydroxy-2-naphthoate
CID 1248252

Frequently Asked Questions

What is the IUPAC name of methyl 3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The IUPAC name of methyl 3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (CID 18452917) is methyl 3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for methyl 3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is COC(=O)c1cc2ccccc2cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The InChIKey is XSVXYDYEVUYODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O5S/c1-20-12(17)10-6-8-4-2-3-5-9(8)7-11(10)21-22(18,19)13(14,15)16/h2-7H,1H3.
What are the key properties of methyl 3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
methyl 3-(trifluoromethylsulfonyloxy)naphthalene-2-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 3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 18452917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).