methyl 6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

C14H10F4O5S — CID 59350818

IUPACmethyl 6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(F)cc2c(OS(=O)(=O)C(F)(F)F)c1C
InChIInChI=1S/C14H10F4O5S/c1-7-10(13(19)22-2)5-8-3-4-9(15)6-11(8)12(7)23-24(20,21)14(16,17)18/h3-6H,1-2H3
InChIKeyWCWGICBLSARWIT-UHFFFAOYSA-N
MW366.29 g/mol
LogP3.30
Rot. Bonds3

About methyl 6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

methyl 6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (PubChem CID 59350818) has the molecular formula C14H10F4O5S and a molecular weight of 366.29 g/mol. Its IUPAC name is methyl 6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
PubChem CID59350818
Molecular FormulaC14H10F4O5S
Molecular Weight366.29 g/mol
Exact Mass366.02
IUPAC Namemethyl 6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(F)cc2c(OS(=O)(=O)C(F)(F)F)c1C
InChIInChI=1S/C14H10F4O5S/c1-7-10(13(19)22-2)5-8-3-4-9(15)6-11(8)12(7)23-24(20,21)14(16,17)18/h3-6H,1-2H3
InChIKeyWCWGICBLSARWIT-UHFFFAOYSA-N
XLogP3.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 53.30
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 6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The IUPAC name of methyl 6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (CID 59350818) is methyl 6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is COC(=O)c1cc2ccc(F)cc2c(OS(=O)(=O)C(F)(F)F)c1C.
What is the InChIKey of methyl 6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The InChIKey is WCWGICBLSARWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4O5S/c1-7-10(13(19)22-2)5-8-3-4-9(15)6-11(8)12(7)23-24(20,21)14(16,17)18/h3-6H,1-2H3.
What are the key properties of methyl 6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
methyl 6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate has a molecular weight of 366.29 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 59350818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).