(5-chloro-2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate

C12H14ClF4NO5S — CID 141202980

IUPAC(5-chloro-2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate
SMILESCOC(=O)c1cc(F)c([N+](C)(C)C)cc1Cl.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H14ClFNO2.CHF3O3S/c1-14(2,3)10-6-8(12)7(5-9(10)13)11(15)16-4;2-1(3,4)8(5,6)7/h5-6H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyQRQIJKBQLUAJQD-UHFFFAOYSA-M
MW395.76 g/mol
LogP2.51
Rot. Bonds2

About (5-chloro-2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate

(5-chloro-2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate (PubChem CID 141202980) has the molecular formula C12H14ClF4NO5S and a molecular weight of 395.76 g/mol. Its IUPAC name is (5-chloro-2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-chloro-2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate
PubChem CID141202980
Molecular FormulaC12H14ClF4NO5S
Molecular Weight395.76 g/mol
Exact Mass395.02
IUPAC Name(5-chloro-2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate
SMILESCOC(=O)c1cc(F)c([N+](C)(C)C)cc1Cl.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H14ClFNO2.CHF3O3S/c1-14(2,3)10-6-8(12)7(5-9(10)13)11(15)16-4;2-1(3,4)8(5,6)7/h5-6H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyQRQIJKBQLUAJQD-UHFFFAOYSA-M
XLogP2.51
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.76
LogP ≤ 52.51
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

(4-bromo-3-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate
CID 141202986
methyl 2,4-dichloro-5-fluorosulfonylbenzoate
CID 122236166
methyl 4-chloro-5-fluoro-2-hydroxybenzoate
CID 131313356
methyl 2-chloro-5-ethynyl-4-fluorobenzoate
CID 86032898
methyl 2,4-dichloro-5-methylsulfonylbenzoate
CID 10660602
(2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium
CID 59847662
methyl 2-chloro-4-fluoro-5-hydrazinylbenzoate;hydrochloride
CID 57422994
methyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate
CID 138987747
methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate
CID 51121376
4,5-dichloro-2-methoxycarbonylbenzoate
CID 71345963
methyl 2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate
CID 176895337
methyl 5-bromo-2,4-dichlorobenzoate
CID 75360955

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate?
The IUPAC name of (5-chloro-2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate (CID 141202980) is (5-chloro-2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for (5-chloro-2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for (5-chloro-2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate is COC(=O)c1cc(F)c([N+](C)(C)C)cc1Cl.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (5-chloro-2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate?
The InChIKey is QRQIJKBQLUAJQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14ClFNO2.CHF3O3S/c1-14(2,3)10-6-8(12)7(5-9(10)13)11(15)16-4;2-1(3,4)8(5,6)7/h5-6H,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (5-chloro-2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate?
(5-chloro-2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate has a molecular weight of 395.76 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 141202980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).