[4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide

C20H11F13NO6S2- — CID 140670025

IUPAC[4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESC=Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)COc2c(F)c(F)c(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C20H11F13NO6S2/c1-2-9-3-5-10(6-4-9)39-7-17(25,26)19(29,30)18(27,28)8-40-15-11(21)13(23)16(14(24)12(15)22)41(35,36)34-42(37,38)20(31,32)33/h2-6H,1,7-8H2/q-1
InChIKeyGOZKWCDIRKAGIL-UHFFFAOYSA-N
MW672.42 g/mol
LogP6.16
Rot. Bonds12

About [4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide

[4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 140670025) has the molecular formula C20H11F13NO6S2- and a molecular weight of 672.42 g/mol. Its IUPAC name is [4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID140670025
Molecular FormulaC20H11F13NO6S2-
Molecular Weight672.42 g/mol
Exact Mass671.98
IUPAC Name[4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESC=Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)COc2c(F)c(F)c(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C20H11F13NO6S2/c1-2-9-3-5-10(6-4-9)39-7-17(25,26)19(29,30)18(27,28)8-40-15-11(21)13(23)16(14(24)12(15)22)41(35,36)34-42(37,38)20(31,32)33/h2-6H,1,7-8H2/q-1
InChIKeyGOZKWCDIRKAGIL-UHFFFAOYSA-N
XLogP6.16
TPSA100.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.42
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 140670053
lithium [2-(4-ethenylphenoxy)-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 101090951
4-[2,2,3,3,4,4-hexafluoro-5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 19038420
4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 59554726
4-[3-(4-ethenylphenoxy)propylsulfanyl]-2,3,5,6-tetrafluorobenzenesulfonate
CID 140670051
3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 123197637
1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethanesulfonic acid
CID 139967692
3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58364017
[4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid
CID 89361568
(4-ethenylphenyl)sulfonyl-(1,1,2-trifluoroethylsulfonyl)azanide;fluoromethane;methane
CID 157393188
4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58363921
3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 140648661

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 140670025) is [4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide is C=Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)COc2c(F)c(F)c(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)c(F)c2F)cc1.
What is the InChIKey of [4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is GOZKWCDIRKAGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F13NO6S2/c1-2-9-3-5-10(6-4-9)39-7-17(25,26)19(29,30)18(27,28)8-40-15-11(21)13(23)16(14(24)12(15)22)41(35,36)34-42(37,38)20(31,32)33/h2-6H,1,7-8H2/q-1.
What are the key properties of [4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
[4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 672.42 g/mol, XLogP of 6.16, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 140670025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).