sodium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl ethanesulfonate

C8H6F13NaO3S — CID 175088182

IUPACsodium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl ethanesulfonate
SMILESCCS(=O)(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[H-].[Na+]
InChIInChI=1S/C8H5F13O3S.Na.H/c1-2-25(22,23)24-8(20,21)6(15,16)4(11,12)3(9,10)5(13,14)7(17,18)19;;/h2H2,1H3;;/q;+1;-1
InChIKeyCNJYFWWQYPJKAT-UHFFFAOYSA-N
MW452.16 g/mol
LogP1.17
Rot. Bonds7

About sodium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl ethanesulfonate

sodium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl ethanesulfonate (PubChem CID 175088182) has the molecular formula C8H6F13NaO3S and a molecular weight of 452.16 g/mol. Its IUPAC name is sodium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl ethanesulfonate.

Molecular Properties

Compound Namesodium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl ethanesulfonate
PubChem CID175088182
Molecular FormulaC8H6F13NaO3S
Molecular Weight452.16 g/mol
Exact Mass451.97
IUPAC Namesodium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl ethanesulfonate
SMILESCCS(=O)(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[H-].[Na+]
InChIInChI=1S/C8H5F13O3S.Na.H/c1-2-25(22,23)24-8(20,21)6(15,16)4(11,12)3(9,10)5(13,14)7(17,18)19;;/h2H2,1H3;;/q;+1;-1
InChIKeyCNJYFWWQYPJKAT-UHFFFAOYSA-N
XLogP1.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.16
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl ethanesulfonate
CID 155355131
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl methyl sulfate
CID 134426835
tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 174625555
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl hydrogen sulfate
CID 175164500
sodium;ethoxy-oxo-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)phosphanium;hydride
CID 175432761
1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
CID 87277022
1,1,2,2,3,3,3-heptafluoropropyl methanesulfonate
CID 87623488
1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane
CID 91447807
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl trimethyl silicate
CID 175043271
1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate
CID 175529337
ethyl 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-2-sulfonate
CID 134585159
1-chlorosulfonyloxy-1,1,2,2,3,3,3-heptafluoropropane
CID 24972775

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl ethanesulfonate?
The IUPAC name of sodium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl ethanesulfonate (CID 175088182) is sodium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl ethanesulfonate.
What is the SMILES notation for sodium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl ethanesulfonate?
The canonical SMILES for sodium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl ethanesulfonate is CCS(=O)(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[H-].[Na+].
What is the InChIKey of sodium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl ethanesulfonate?
The InChIKey is CNJYFWWQYPJKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F13O3S.Na.H/c1-2-25(22,23)24-8(20,21)6(15,16)4(11,12)3(9,10)5(13,14)7(17,18)19;;/h2H2,1H3;;/q;+1;-1.
What are the key properties of sodium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl ethanesulfonate?
sodium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl ethanesulfonate has a molecular weight of 452.16 g/mol, XLogP of 1.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl ethanesulfonate is sourced from PubChem (CID 175088182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).