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

C21H17F3O6S — CID 59590499

IUPACethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2ccc(OCc3ccccc3)cc2c1
InChIInChI=1S/C21H17F3O6S/c1-2-28-20(25)16-10-15-11-17(29-13-14-6-4-3-5-7-14)8-9-18(15)19(12-16)30-31(26,27)21(22,23)24/h3-12H,2,13H2,1H3
InChIKeyFHGHYKQQUONAPF-UHFFFAOYSA-N
MW454.42 g/mol
LogP4.82
Rot. Bonds7

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

ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (PubChem CID 59590499) has the molecular formula C21H17F3O6S and a molecular weight of 454.42 g/mol. Its IUPAC name is ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
PubChem CID59590499
Molecular FormulaC21H17F3O6S
Molecular Weight454.42 g/mol
Exact Mass454.07
IUPAC Nameethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2ccc(OCc3ccccc3)cc2c1
InChIInChI=1S/C21H17F3O6S/c1-2-28-20(25)16-10-15-11-17(29-13-14-6-4-3-5-7-14)8-9-18(15)19(12-16)30-31(26,27)21(22,23)24/h3-12H,2,13H2,1H3
InChIKeyFHGHYKQQUONAPF-UHFFFAOYSA-N
XLogP4.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 54.82
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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Related Compounds

ethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate
CID 90757798
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
4-[(2-methoxyphenyl)methoxy]-7-phenylmethoxynaphthalene-2-carboxylic acid
CID 127024734
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
ethyl 4-(1,1-difluoroethyl)-2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6-phenylmethoxyindol-3-yl]pyrimidine-5-carboxylate
CID 170418424
ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 118430804

Frequently Asked Questions

What is the IUPAC name of ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The IUPAC name of ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (CID 59590499) is ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is CCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2ccc(OCc3ccccc3)cc2c1.
What is the InChIKey of ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The InChIKey is FHGHYKQQUONAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O6S/c1-2-28-20(25)16-10-15-11-17(29-13-14-6-4-3-5-7-14)8-9-18(15)19(12-16)30-31(26,27)21(22,23)24/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate has a molecular weight of 454.42 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 59590499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).