sodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-sulfonic acid

C8H6F13NaO3S — CID 174850316

IUPACsodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-sulfonic acid
SMILESCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C8H5F13O3S.Na.H/c1-2(25(22,23)24)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;;/h2H,1H3,(H,22,23,24);;/q;+1;-1
InChIKeyHBNRDEXOTHDZCA-UHFFFAOYSA-N
MW452.16 g/mol
LogP1.12
Rot. Bonds6

About sodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-sulfonic acid

sodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-sulfonic acid (PubChem CID 174850316) has the molecular formula C8H6F13NaO3S and a molecular weight of 452.16 g/mol. Its IUPAC name is sodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-sulfonic acid
PubChem CID174850316
Molecular FormulaC8H6F13NaO3S
Molecular Weight452.16 g/mol
Exact Mass451.97
IUPAC Namesodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-sulfonic acid
SMILESCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C8H5F13O3S.Na.H/c1-2(25(22,23)24)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;;/h2H,1H3,(H,22,23,24);;/q;+1;-1
InChIKeyHBNRDEXOTHDZCA-UHFFFAOYSA-N
XLogP1.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.16
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecane-1-sulfonic acid
CID 134206322
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane;trifluoromethanesulfonic acid
CID 87936901
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid
CID 18945752
ethane-1,1-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid)
CID 87329595
lithium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid
CID 173020254
sodium perfluoroheptanesulfonate
CID 87558139
CID 87168941
CID 87168941
ethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
CID 87127947
sodium;hydride;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexane
CID 173105318
calcium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;hydride
CID 173344438
1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid
CID 134206529
1-bromo-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexane-1-sulfonic acid
CID 175485071

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-sulfonic acid?
The IUPAC name of sodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-sulfonic acid (CID 174850316) is sodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-sulfonic acid.
What is the SMILES notation for sodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-sulfonic acid?
The canonical SMILES for sodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-sulfonic acid is CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-sulfonic acid?
The InChIKey is HBNRDEXOTHDZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F13O3S.Na.H/c1-2(25(22,23)24)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;;/h2H,1H3,(H,22,23,24);;/q;+1;-1.
What are the key properties of sodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-sulfonic acid?
sodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-sulfonic acid has a molecular weight of 452.16 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-sulfonic acid is sourced from PubChem (CID 174850316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).