trifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium

C17H14F7NO5S — CID 135564395

IUPACtrifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium
SMILESC[N+](C)(C)c1ccc(C(=O)Oc2c(F)c(F)cc(F)c2F)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H14F4NO2.CHF3O3S/c1-21(2,3)10-6-4-9(5-7-10)16(22)23-15-13(19)11(17)8-12(18)14(15)20;2-1(3,4)8(5,6)7/h4-8H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyMSKGDMSUFPSARJ-UHFFFAOYSA-M
MW477.35 g/mol
LogP3.71
Rot. Bonds3

About trifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium

trifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium (PubChem CID 135564395) has the molecular formula C17H14F7NO5S and a molecular weight of 477.35 g/mol. Its IUPAC name is trifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium
PubChem CID135564395
Molecular FormulaC17H14F7NO5S
Molecular Weight477.35 g/mol
Exact Mass477.05
IUPAC Nametrifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium
SMILESC[N+](C)(C)c1ccc(C(=O)Oc2c(F)c(F)cc(F)c2F)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H14F4NO2.CHF3O3S/c1-21(2,3)10-6-4-9(5-7-10)16(22)23-15-13(19)11(17)8-12(18)14(15)20;2-1(3,4)8(5,6)7/h4-8H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyMSKGDMSUFPSARJ-UHFFFAOYSA-M
XLogP3.71
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'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

(2,3,5,6-tetrafluorophenyl) 6-fluoropyridine-3-carboxylate;trifluoromethanesulfonic acid;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium
CID 158687026
(4-carboxy-2-fluorophenyl)-trimethylazanium;trifluoromethanesulfonate
CID 86624960
1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium
CID 157104592
(2,3,5,6-tetrafluorophenyl) 4-(2-cyanoethynyl)benzoate
CID 121361179
(4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate
CID 141202988
[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate
CID 141202974
(2,3,5,6-tetrafluorophenyl) 4-[(4-methoxyphenyl)-perchloryloxy-λ3-iodanyl]benzoate
CID 140935127
bis(2,3,5,6-tetrafluorophenyl) 1-methylindole-2,5-dicarboxylate
CID 87905798
methyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate
CID 176652645
(2,3,5,6-tetrafluorophenyl) 6-(propan-2-ylideneamino)pyridine-3-carboxylate
CID 118930403
ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate
CID 143222867
(2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate
CID 19096174

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium?
The IUPAC name of trifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium (CID 135564395) is trifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium.
What is the SMILES notation for trifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium?
The canonical SMILES for trifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium is C[N+](C)(C)c1ccc(C(=O)Oc2c(F)c(F)cc(F)c2F)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium?
The InChIKey is MSKGDMSUFPSARJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14F4NO2.CHF3O3S/c1-21(2,3)10-6-4-9(5-7-10)16(22)23-15-13(19)11(17)8-12(18)14(15)20;2-1(3,4)8(5,6)7/h4-8H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium?
trifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium has a molecular weight of 477.35 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium is sourced from PubChem (CID 135564395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).