sodium 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonate

C4F9NaO3S — CID 175688576

IUPACsodium 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonate
SMILESO=S(=O)([O-])C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C4HF9O3S.Na/c5-2(6,7)1(3(8,9)10,4(11,12)13)17(14,15)16;/h(H,14,15,16);/q;+1/p-1
InChIKeyIEEJRKZYWQFFDG-UHFFFAOYSA-M
MW322.08 g/mol
LogP-1.04
Rot. Bonds1

About sodium 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonate

sodium 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonate (PubChem CID 175688576) has the molecular formula C4F9NaO3S and a molecular weight of 322.08 g/mol. Its IUPAC name is sodium 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonate.

Molecular Properties

Compound Namesodium 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonate
PubChem CID175688576
Molecular FormulaC4F9NaO3S
Molecular Weight322.08 g/mol
Exact Mass321.93
IUPAC Namesodium 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonate
SMILESO=S(=O)([O-])C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C4HF9O3S.Na/c5-2(6,7)1(3(8,9)10,4(11,12)13)17(14,15)16;/h(H,14,15,16);/q;+1/p-1
InChIKeyIEEJRKZYWQFFDG-UHFFFAOYSA-M
XLogP-1.04
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.08
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonate?
The IUPAC name of sodium 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonate (CID 175688576) is sodium 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonate.
What is the SMILES notation for sodium 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonate?
The canonical SMILES for sodium 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonate is O=S(=O)([O-])C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[Na+].
What is the InChIKey of sodium 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonate?
The InChIKey is IEEJRKZYWQFFDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C4HF9O3S.Na/c5-2(6,7)1(3(8,9)10,4(11,12)13)17(14,15)16;/h(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonate?
sodium 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonate has a molecular weight of 322.08 g/mol, XLogP of -1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonate is sourced from PubChem (CID 175688576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).