methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

C20H15F3O6S — CID 19372372

IUPACmethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2ccc(OCc3ccccc3)cc2c1
InChIInChI=1S/C20H15F3O6S/c1-27-19(24)15-9-14-10-16(28-12-13-5-3-2-4-6-13)7-8-17(14)18(11-15)29-30(25,26)20(21,22)23/h2-11H,12H2,1H3
InChIKeyAQRWFAQXKYNREN-UHFFFAOYSA-N
MW440.40 g/mol
LogP4.43
Rot. Bonds6

About methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (PubChem CID 19372372) has the molecular formula C20H15F3O6S and a molecular weight of 440.40 g/mol. Its IUPAC name is methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
PubChem CID19372372
Molecular FormulaC20H15F3O6S
Molecular Weight440.40 g/mol
Exact Mass440.05
IUPAC Namemethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2ccc(OCc3ccccc3)cc2c1
InChIInChI=1S/C20H15F3O6S/c1-27-19(24)15-9-14-10-16(28-12-13-5-3-2-4-6-13)7-8-17(14)18(11-15)29-30(25,26)20(21,22)23/h2-11H,12H2,1H3
InChIKeyAQRWFAQXKYNREN-UHFFFAOYSA-N
XLogP4.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The IUPAC name of methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (CID 19372372) is methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is COC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2ccc(OCc3ccccc3)cc2c1.
What is the InChIKey of methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The InChIKey is AQRWFAQXKYNREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O6S/c1-27-19(24)15-9-14-10-16(28-12-13-5-3-2-4-6-13)7-8-17(14)18(11-15)29-30(25,26)20(21,22)23/h2-11H,12H2,1H3.
What are the key properties of methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate has a molecular weight of 440.40 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 19372372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).