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

C19H13F3O5S — CID 19027169

IUPACmethyl 4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)c2ccc(OS(=O)(=O)C(F)(F)F)cc2c1
InChIInChI=1S/C19H13F3O5S/c1-26-18(23)14-9-13-10-15(27-28(24,25)19(20,21)22)7-8-16(13)17(11-14)12-5-3-2-4-6-12/h2-11H,1H3
InChIKeyQADZMSOJTINOOX-UHFFFAOYSA-N
MW410.37 g/mol
LogP4.52
Rot. Bonds4

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

methyl 4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (PubChem CID 19027169) has the molecular formula C19H13F3O5S and a molecular weight of 410.37 g/mol. Its IUPAC name is methyl 4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
PubChem CID19027169
Molecular FormulaC19H13F3O5S
Molecular Weight410.37 g/mol
Exact Mass410.04
IUPAC Namemethyl 4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)c2ccc(OS(=O)(=O)C(F)(F)F)cc2c1
InChIInChI=1S/C19H13F3O5S/c1-26-18(23)14-9-13-10-15(27-28(24,25)19(20,21)22)7-8-16(13)17(11-14)12-5-3-2-4-6-12/h2-11H,1H3
InChIKeyQADZMSOJTINOOX-UHFFFAOYSA-N
XLogP4.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 54.52
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

methyl 1-phenylphenanthrene-3-carboxylate
CID 14065000
methyl 7-methoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate
CID 19027140
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl] trifluoromethanesulfonate
CID 166504739
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 59590499
methyl 3-methyl-5-phenyl-2-(trifluoromethylsulfonyloxy)benzoate
CID 175511150
methyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid
CID 131731077
(7-phenyltriphenylen-2-yl) trifluoromethanesulfonate
CID 88923382
4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid
CID 91609871
(6-benzamidonaphthalen-2-yl) trifluoromethanesulfonate
CID 135008769

Frequently Asked Questions

What is the IUPAC name of methyl 4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The IUPAC name of methyl 4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (CID 19027169) is methyl 4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for methyl 4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is COC(=O)c1cc(-c2ccccc2)c2ccc(OS(=O)(=O)C(F)(F)F)cc2c1.
What is the InChIKey of methyl 4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The InChIKey is QADZMSOJTINOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O5S/c1-26-18(23)14-9-13-10-15(27-28(24,25)19(20,21)22)7-8-16(13)17(11-14)12-5-3-2-4-6-12/h2-11H,1H3.
What are the key properties of methyl 4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
methyl 4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate has a molecular weight of 410.37 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 19027169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).