sodium 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate

C11H10F13NaO3S — CID 141492470

IUPACsodium 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCC(F)(F)F.[Na+]
InChIInChI=1S/C11H11F13O3S.Na/c12-6(13,4-2-1-3-5-7(14,15)16)8(17,18)9(19,20)10(21,22)11(23,24)28(25,26)27;/h1-5H2,(H,25,26,27);/q;+1/p-1
InChIKeyGDDMMBANYSKANY-UHFFFAOYSA-M
MW492.23 g/mol
LogP2.18
Rot. Bonds10

About sodium 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate

sodium 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate (PubChem CID 141492470) has the molecular formula C11H10F13NaO3S and a molecular weight of 492.23 g/mol. Its IUPAC name is sodium 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate.

Molecular Properties

Compound Namesodium 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate
PubChem CID141492470
Molecular FormulaC11H10F13NaO3S
Molecular Weight492.23 g/mol
Exact Mass492.00
IUPAC Namesodium 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCC(F)(F)F.[Na+]
InChIInChI=1S/C11H11F13O3S.Na/c12-6(13,4-2-1-3-5-7(14,15)16)8(17,18)9(19,20)10(21,22)11(23,24)28(25,26)27;/h1-5H2,(H,25,26,27);/q;+1/p-1
InChIKeyGDDMMBANYSKANY-UHFFFAOYSA-M
XLogP2.18
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.23
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate?
The IUPAC name of sodium 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate (CID 141492470) is sodium 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate.
What is the SMILES notation for sodium 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate?
The canonical SMILES for sodium 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCC(F)(F)F.[Na+].
What is the InChIKey of sodium 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate?
The InChIKey is GDDMMBANYSKANY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11F13O3S.Na/c12-6(13,4-2-1-3-5-7(14,15)16)8(17,18)9(19,20)10(21,22)11(23,24)28(25,26)27;/h1-5H2,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate?
sodium 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate has a molecular weight of 492.23 g/mol, XLogP of 2.18, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate is sourced from PubChem (CID 141492470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).