[6-ethenyl-2-[1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethyl]sulfonyl-3-[1,2,2,2-tetrafluoro-1-(trifluoromethylsulfonylsulfamoyl)ethoxy]phenyl]-trimethylazanium

C24H22F11N2O8S3+ — CID 139967694

IUPAC[6-ethenyl-2-[1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethyl]sulfonyl-3-[1,2,2,2-tetrafluoro-1-(trifluoromethylsulfonylsulfamoyl)ethoxy]phenyl]-trimethylazanium
SMILESC=Cc1ccc(OC(F)(C(F)(F)F)S(=O)(=O)c2c(OC(F)(C(F)(F)F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)ccc(C=C)c2[N+](C)(C)C)cc1
InChIInChI=1S/C24H22F11N2O8S3/c1-6-14-8-11-16(12-9-14)44-22(31,20(25,26)27)46(38,39)19-17(13-10-15(7-2)18(19)37(3,4)5)45-23(32,21(28,29)30)47(40,41)36-48(42,43)24(33,34)35/h6-13,36H,1-2H2,3-5H3/q+1
InChIKeyOIYUDHSWLWHAPX-UHFFFAOYSA-N
MW771.62 g/mol
LogP5.54
Rot. Bonds12

About [6-ethenyl-2-[1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethyl]sulfonyl-3-[1,2,2,2-tetrafluoro-1-(trifluoromethylsulfonylsulfamoyl)ethoxy]phenyl]-trimethylazanium

[6-ethenyl-2-[1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethyl]sulfonyl-3-[1,2,2,2-tetrafluoro-1-(trifluoromethylsulfonylsulfamoyl)ethoxy]phenyl]-trimethylazanium (PubChem CID 139967694) has the molecular formula C24H22F11N2O8S3+ and a molecular weight of 771.62 g/mol. Its IUPAC name is [6-ethenyl-2-[1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethyl]sulfonyl-3-[1,2,2,2-tetrafluoro-1-(trifluoromethylsulfonylsulfamoyl)ethoxy]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[6-ethenyl-2-[1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethyl]sulfonyl-3-[1,2,2,2-tetrafluoro-1-(trifluoromethylsulfonylsulfamoyl)ethoxy]phenyl]-trimethylazanium
PubChem CID139967694
Molecular FormulaC24H22F11N2O8S3+
Molecular Weight771.62 g/mol
Exact Mass771.04
IUPAC Name[6-ethenyl-2-[1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethyl]sulfonyl-3-[1,2,2,2-tetrafluoro-1-(trifluoromethylsulfonylsulfamoyl)ethoxy]phenyl]-trimethylazanium
SMILESC=Cc1ccc(OC(F)(C(F)(F)F)S(=O)(=O)c2c(OC(F)(C(F)(F)F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)ccc(C=C)c2[N+](C)(C)C)cc1
InChIInChI=1S/C24H22F11N2O8S3/c1-6-14-8-11-16(12-9-14)44-22(31,20(25,26)27)46(38,39)19-17(13-10-15(7-2)18(19)37(3,4)5)45-23(32,21(28,29)30)47(40,41)36-48(42,43)24(33,34)35/h6-13,36H,1-2H2,3-5H3/q+1
InChIKeyOIYUDHSWLWHAPX-UHFFFAOYSA-N
XLogP5.54
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.62
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [6-ethenyl-2-[1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethyl]sulfonyl-3-[1,2,2,2-tetrafluoro-1-(trifluoromethylsulfonylsulfamoyl)ethoxy]phenyl]-trimethylazanium with MolForge

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Related Compounds

1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethanesulfonic acid
CID 139967692
4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonic acid
CID 89483805
lithium [2-(4-ethenylphenoxy)-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 101090951
ethane;N-(4-ethenylphenyl)sulfanyl-1,1,1-trifluoromethanesulfonamide
CID 144815079
azane;1-ethenyl-4-methoxybenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 15328821
1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 577531
1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 158836973
methyl 2-[(4-ethenylphenyl)sulfonylsulfamoyl]-2,2-difluoroacetate
CID 118906553
1-ethenyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzene
CID 171042002
(4-ethenylphenyl) 2-oxopropanoate
CID 67863949
(4-ethenylphenyl) trifluoromethanesulfonate;2H-oxete
CID 87938229
1-O-(4-ethenylphenyl) 3-O-methyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
CID 142285898

Frequently Asked Questions

What is the IUPAC name of [6-ethenyl-2-[1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethyl]sulfonyl-3-[1,2,2,2-tetrafluoro-1-(trifluoromethylsulfonylsulfamoyl)ethoxy]phenyl]-trimethylazanium?
The IUPAC name of [6-ethenyl-2-[1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethyl]sulfonyl-3-[1,2,2,2-tetrafluoro-1-(trifluoromethylsulfonylsulfamoyl)ethoxy]phenyl]-trimethylazanium (CID 139967694) is [6-ethenyl-2-[1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethyl]sulfonyl-3-[1,2,2,2-tetrafluoro-1-(trifluoromethylsulfonylsulfamoyl)ethoxy]phenyl]-trimethylazanium.
What is the SMILES notation for [6-ethenyl-2-[1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethyl]sulfonyl-3-[1,2,2,2-tetrafluoro-1-(trifluoromethylsulfonylsulfamoyl)ethoxy]phenyl]-trimethylazanium?
The canonical SMILES for [6-ethenyl-2-[1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethyl]sulfonyl-3-[1,2,2,2-tetrafluoro-1-(trifluoromethylsulfonylsulfamoyl)ethoxy]phenyl]-trimethylazanium is C=Cc1ccc(OC(F)(C(F)(F)F)S(=O)(=O)c2c(OC(F)(C(F)(F)F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)ccc(C=C)c2[N+](C)(C)C)cc1.
What is the InChIKey of [6-ethenyl-2-[1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethyl]sulfonyl-3-[1,2,2,2-tetrafluoro-1-(trifluoromethylsulfonylsulfamoyl)ethoxy]phenyl]-trimethylazanium?
The InChIKey is OIYUDHSWLWHAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F11N2O8S3/c1-6-14-8-11-16(12-9-14)44-22(31,20(25,26)27)46(38,39)19-17(13-10-15(7-2)18(19)37(3,4)5)45-23(32,21(28,29)30)47(40,41)36-48(42,43)24(33,34)35/h6-13,36H,1-2H2,3-5H3/q+1.
What are the key properties of [6-ethenyl-2-[1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethyl]sulfonyl-3-[1,2,2,2-tetrafluoro-1-(trifluoromethylsulfonylsulfamoyl)ethoxy]phenyl]-trimethylazanium?
[6-ethenyl-2-[1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethyl]sulfonyl-3-[1,2,2,2-tetrafluoro-1-(trifluoromethylsulfonylsulfamoyl)ethoxy]phenyl]-trimethylazanium has a molecular weight of 771.62 g/mol, XLogP of 5.54, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethenyl-2-[1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethyl]sulfonyl-3-[1,2,2,2-tetrafluoro-1-(trifluoromethylsulfonylsulfamoyl)ethoxy]phenyl]-trimethylazanium is sourced from PubChem (CID 139967694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).