sodium perfluoroheptanesulfonate

C7HF15NaO3S — CID 87558139

IUPAC—
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na]
InChIInChI=1S/C7HF15O3S.Na/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25;/h(H,23,24,25);
InChIKeyKVOPKKOJBCAORG-UHFFFAOYSA-N
MW473.11 g/mol
LogP3.83
Rot. Bonds6

About sodium perfluoroheptanesulfonate

sodium perfluoroheptanesulfonate (PubChem CID 87558139) has the molecular formula C7HF15NaO3S and a molecular weight of 473.11 g/mol.

Molecular Properties

Compound Namesodium perfluoroheptanesulfonate
PubChem CID87558139
Molecular FormulaC7HF15NaO3S
Molecular Weight473.11 g/mol
Exact Mass472.93
IUPAC Name—
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na]
InChIInChI=1S/C7HF15O3S.Na/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25;/h(H,23,24,25);
InChIKeyKVOPKKOJBCAORG-UHFFFAOYSA-N
XLogP3.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.11
LogP ≤ 53.83
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

CID 87168941
CID 87168941
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;hydroiodide
CID 171922713
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;ytterbium
CID 87251349
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid;hydrofluoride
CID 174742552
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
CID 174978551
gallane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
CID 173196655
lithium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid
CID 173020254
sodium;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-1-sulfonic acid;fluoride
CID 172818178
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
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;stibane
CID 173196652
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonic acid
CID 171930141
methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171

Frequently Asked Questions

What is the IUPAC name of sodium perfluoroheptanesulfonate?
The IUPAC name of sodium perfluoroheptanesulfonate (CID 87558139) is not available.
What is the SMILES notation for sodium perfluoroheptanesulfonate?
The canonical SMILES for sodium perfluoroheptanesulfonate is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na].
What is the InChIKey of sodium perfluoroheptanesulfonate?
The InChIKey is KVOPKKOJBCAORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF15O3S.Na/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25;/h(H,23,24,25);.
What are the key properties of sodium perfluoroheptanesulfonate?
sodium perfluoroheptanesulfonate has a molecular weight of 473.11 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium perfluoroheptanesulfonate is sourced from PubChem (CID 87558139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).