(2-methoxycarbonylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate

C13H18F3NO5S — CID 166437057

IUPAC(2-methoxycarbonylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate
SMILESCOC(=O)c1ccccc1C[N+](C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H18NO2.CHF3O3S/c1-13(2,3)9-10-7-5-6-8-11(10)12(14)15-4;2-1(3,4)8(5,6)7/h5-8H,9H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyZZYFJGPDRNKBEI-UHFFFAOYSA-M
MW357.35 g/mol
LogP1.73
Rot. Bonds3

About (2-methoxycarbonylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate

(2-methoxycarbonylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate (PubChem CID 166437057) has the molecular formula C13H18F3NO5S and a molecular weight of 357.35 g/mol. Its IUPAC name is (2-methoxycarbonylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methoxycarbonylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate
PubChem CID166437057
Molecular FormulaC13H18F3NO5S
Molecular Weight357.35 g/mol
Exact Mass357.09
IUPAC Name(2-methoxycarbonylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate
SMILESCOC(=O)c1ccccc1C[N+](C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H18NO2.CHF3O3S/c1-13(2,3)9-10-7-5-6-8-11(10)12(14)15-4;2-1(3,4)8(5,6)7/h5-8H,9H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyZZYFJGPDRNKBEI-UHFFFAOYSA-M
XLogP1.73
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Phthalamic acid, N,N-dimethyl-, methyl ester
CID 213517
Methyl 2-(diethylcarbamoyl)benzoate
CID 348827
Methyl 4-[(trifluoromethylsulfonamido)methyl]benzoate
CID 68677538
Methyl 2-[(methylamino)methyl]benzoate hydrochloride
CID 54593906
ethyl 4-[(E)-5-[benzyl(trifluoromethylsulfonyl)amino]pent-1-enyl]benzoate
CID 11317007
N-(3-oxo-1H-2-benzofuran-1-yl)-1-(trifluoromethylsulfonyl)formonitrilium
CID 134861391
Ethyl 2-[(dimethylamino)methyl]-5-fluorobenzoate
CID 135057600
Ethyl 2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate
CID 135057602
Ethyl 2-[(dimethylamino)methyl]-4-fluorobenzoate
CID 135059580
[2-(2-Methoxyacetyl)phenyl]methyl-trimethylazanium;trifluoromethanesulfonate
CID 166437227
(3-Methoxycarbonylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate
CID 166437229
Ethyl 2-[(dimethylamino)methyl]benzoate
CID 69236947

Frequently Asked Questions

What is the IUPAC name of (2-methoxycarbonylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
The IUPAC name of (2-methoxycarbonylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate (CID 166437057) is (2-methoxycarbonylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for (2-methoxycarbonylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for (2-methoxycarbonylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate is COC(=O)c1ccccc1C[N+](C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2-methoxycarbonylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
The InChIKey is ZZYFJGPDRNKBEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18NO2.CHF3O3S/c1-13(2,3)9-10-7-5-6-8-11(10)12(14)15-4;2-1(3,4)8(5,6)7/h5-8H,9H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2-methoxycarbonylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
(2-methoxycarbonylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate has a molecular weight of 357.35 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycarbonylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 166437057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).