methyl 3-cyano-2-ethenylnaphthalene-1-carboxylate;methyl 3-cyano-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate

C29H19F3N2O7S — CID 157098552

IUPACmethyl 3-cyano-2-ethenylnaphthalene-1-carboxylate;methyl 3-cyano-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
SMILESC=Cc1c(C#N)cc2ccccc2c1C(=O)OC.COC(=O)c1c(OS(=O)(=O)C(F)(F)F)c(C#N)cc2ccccc12
InChIInChI=1S/C15H11NO2.C14H8F3NO5S/c1-3-12-11(9-16)8-10-6-4-5-7-13(10)14(12)15(17)18-2;1-22-13(19)11-10-5-3-2-4-8(10)6-9(7-18)12(11)23-24(20,21)14(15,16)17/h3-8H,1H2,2H3;2-6H,1H3
InChIKeyAFMMNPQNLRMGEL-UHFFFAOYSA-N
MW596.54 g/mol
LogP5.87
Rot. Bonds5

About methyl 3-cyano-2-ethenylnaphthalene-1-carboxylate;methyl 3-cyano-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate

methyl 3-cyano-2-ethenylnaphthalene-1-carboxylate;methyl 3-cyano-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate (PubChem CID 157098552) has the molecular formula C29H19F3N2O7S and a molecular weight of 596.54 g/mol. Its IUPAC name is methyl 3-cyano-2-ethenylnaphthalene-1-carboxylate;methyl 3-cyano-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-2-ethenylnaphthalene-1-carboxylate;methyl 3-cyano-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
PubChem CID157098552
Molecular FormulaC29H19F3N2O7S
Molecular Weight596.54 g/mol
Exact Mass596.09
IUPAC Namemethyl 3-cyano-2-ethenylnaphthalene-1-carboxylate;methyl 3-cyano-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
SMILESC=Cc1c(C#N)cc2ccccc2c1C(=O)OC.COC(=O)c1c(OS(=O)(=O)C(F)(F)F)c(C#N)cc2ccccc12
InChIInChI=1S/C15H11NO2.C14H8F3NO5S/c1-3-12-11(9-16)8-10-6-4-5-7-13(10)14(12)15(17)18-2;1-22-13(19)11-10-5-3-2-4-8(10)6-9(7-18)12(11)23-24(20,21)14(15,16)17/h3-8H,1H2,2H3;2-6H,1H3
InChIKeyAFMMNPQNLRMGEL-UHFFFAOYSA-N
XLogP5.87
TPSA143.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.54
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 3-cyano-2-methoxynaphthalene-1-carboxylate
CID 11746770
3-cyano-N-methyl-2-(2,2,2-trifluoroethoxy)naphthalene-1-carboxamide
CID 54359389
(2-cyano-6-methylphenyl) trifluoromethanesulfonate
CID 19771838
dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
CID 11974867
3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid
CID 141020632
2,2,2-trifluoroethyl 2,3-bis(ethenyl)naphthalene-1-carboxylate
CID 151561325
methyl 3-cyano-4-fluoronaphthalene-1-carboxylate
CID 11806440
methyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate
CID 134647393
methyl 3-methyl-5-phenyl-2-(trifluoromethylsulfonyloxy)benzoate
CID 175511150
[1-[4-[tert-butyl(dimethyl)silyl]oxybutylcarbamoyl]-3-cyanonaphthalen-2-yl] methanesulfonate
CID 54295024
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896
methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate
CID 134647530

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-ethenylnaphthalene-1-carboxylate;methyl 3-cyano-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
The IUPAC name of methyl 3-cyano-2-ethenylnaphthalene-1-carboxylate;methyl 3-cyano-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate (CID 157098552) is methyl 3-cyano-2-ethenylnaphthalene-1-carboxylate;methyl 3-cyano-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate.
What is the SMILES notation for methyl 3-cyano-2-ethenylnaphthalene-1-carboxylate;methyl 3-cyano-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
The canonical SMILES for methyl 3-cyano-2-ethenylnaphthalene-1-carboxylate;methyl 3-cyano-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate is C=Cc1c(C#N)cc2ccccc2c1C(=O)OC.COC(=O)c1c(OS(=O)(=O)C(F)(F)F)c(C#N)cc2ccccc12.
What is the InChIKey of methyl 3-cyano-2-ethenylnaphthalene-1-carboxylate;methyl 3-cyano-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
The InChIKey is AFMMNPQNLRMGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2.C14H8F3NO5S/c1-3-12-11(9-16)8-10-6-4-5-7-13(10)14(12)15(17)18-2;1-22-13(19)11-10-5-3-2-4-8(10)6-9(7-18)12(11)23-24(20,21)14(15,16)17/h3-8H,1H2,2H3;2-6H,1H3.
What are the key properties of methyl 3-cyano-2-ethenylnaphthalene-1-carboxylate;methyl 3-cyano-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
methyl 3-cyano-2-ethenylnaphthalene-1-carboxylate;methyl 3-cyano-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate has a molecular weight of 596.54 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-ethenylnaphthalene-1-carboxylate;methyl 3-cyano-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate is sourced from PubChem (CID 157098552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).