sodium 1,1,2,2,3,3,4-heptafluoropentane-1-sulfonate

C5H4F7NaO3S — CID 122480955

IUPACsodium 1,1,2,2,3,3,4-heptafluoropentane-1-sulfonate
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H5F7O3S.Na/c1-2(6)3(7,8)4(9,10)5(11,12)16(13,14)15;/h2H,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyWXEBEEBVPBADKS-UHFFFAOYSA-M
MW300.13 g/mol
LogP-1.24
Rot. Bonds4

About sodium 1,1,2,2,3,3,4-heptafluoropentane-1-sulfonate

sodium 1,1,2,2,3,3,4-heptafluoropentane-1-sulfonate (PubChem CID 122480955) has the molecular formula C5H4F7NaO3S and a molecular weight of 300.13 g/mol. Its IUPAC name is sodium 1,1,2,2,3,3,4-heptafluoropentane-1-sulfonate.

Molecular Properties

Compound Namesodium 1,1,2,2,3,3,4-heptafluoropentane-1-sulfonate
PubChem CID122480955
Molecular FormulaC5H4F7NaO3S
Molecular Weight300.13 g/mol
Exact Mass299.97
IUPAC Namesodium 1,1,2,2,3,3,4-heptafluoropentane-1-sulfonate
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H5F7O3S.Na/c1-2(6)3(7,8)4(9,10)5(11,12)16(13,14)15;/h2H,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyWXEBEEBVPBADKS-UHFFFAOYSA-M
XLogP-1.24
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

sodium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-sulfonate
CID 122480897
lithium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate
CID 122481409
potassium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate
CID 122481270
potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorononane-1-sulfonate
CID 122481814
potassium 1,1,2,2,3-pentafluorobutane-1-sulfonate
CID 122480963
1,1,2,2,3,3,4-heptafluoropentane-1-sulfonic acid
CID 122480790
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluorooctane-1-sulfonate
CID 141492086
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-disulfonate
CID 58716102
1,1,2,2,3,3,4,4,5,5-decafluoropentane-1,5-disulfonate
CID 58716100
potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptane-1-sulfonate
CID 122481984
silver 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 88642392
dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-docosafluoroundecane-1-sulfonate
CID 141492620

Frequently Asked Questions

What is the IUPAC name of sodium 1,1,2,2,3,3,4-heptafluoropentane-1-sulfonate?
The IUPAC name of sodium 1,1,2,2,3,3,4-heptafluoropentane-1-sulfonate (CID 122480955) is sodium 1,1,2,2,3,3,4-heptafluoropentane-1-sulfonate.
What is the SMILES notation for sodium 1,1,2,2,3,3,4-heptafluoropentane-1-sulfonate?
The canonical SMILES for sodium 1,1,2,2,3,3,4-heptafluoropentane-1-sulfonate is CC(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,1,2,2,3,3,4-heptafluoropentane-1-sulfonate?
The InChIKey is WXEBEEBVPBADKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5F7O3S.Na/c1-2(6)3(7,8)4(9,10)5(11,12)16(13,14)15;/h2H,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 1,1,2,2,3,3,4-heptafluoropentane-1-sulfonate?
sodium 1,1,2,2,3,3,4-heptafluoropentane-1-sulfonate has a molecular weight of 300.13 g/mol, XLogP of -1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,2,2,3,3,4-heptafluoropentane-1-sulfonate is sourced from PubChem (CID 122480955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).