sodium 1,1,2,2,3,3,4,4,4-nonafluoro(2,3,4-13C3)butane-1-sulfonate

C4F9NaO3S — CID 165360270

IUPACsodium 1,1,2,2,3,3,4,4,4-nonafluoro(2,3,4-13C3)butane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)[13C](F)(F)[13C](F)(F)[13C](F)(F)F.[Na+]
InChIInChI=1S/C4HF9O3S.Na/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h(H,14,15,16);/q;+1/p-1/i1+1,2+1,3+1;
InChIKeyQBJDFZSOZNDVDE-HCULJTSZSA-M
MW325.06 g/mol
LogP-1.04
Rot. Bonds3

About sodium 1,1,2,2,3,3,4,4,4-nonafluoro(2,3,4-13C3)butane-1-sulfonate

sodium 1,1,2,2,3,3,4,4,4-nonafluoro(2,3,4-13C3)butane-1-sulfonate (PubChem CID 165360270) has the molecular formula C4F9NaO3S and a molecular weight of 325.06 g/mol. Its IUPAC name is sodium 1,1,2,2,3,3,4,4,4-nonafluoro(2,3,4-13C3)butane-1-sulfonate.

Molecular Properties

Compound Namesodium 1,1,2,2,3,3,4,4,4-nonafluoro(2,3,4-13C3)butane-1-sulfonate
PubChem CID165360270
Molecular FormulaC4F9NaO3S
Molecular Weight325.06 g/mol
Exact Mass324.94
IUPAC Namesodium 1,1,2,2,3,3,4,4,4-nonafluoro(2,3,4-13C3)butane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)[13C](F)(F)[13C](F)(F)[13C](F)(F)F.[Na+]
InChIInChI=1S/C4HF9O3S.Na/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h(H,14,15,16);/q;+1/p-1/i1+1,2+1,3+1;
InChIKeyQBJDFZSOZNDVDE-HCULJTSZSA-M
XLogP-1.04
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.06
LogP ≤ 5-1.04
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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Frequently Asked Questions

What is the IUPAC name of sodium 1,1,2,2,3,3,4,4,4-nonafluoro(2,3,4-13C3)butane-1-sulfonate?
The IUPAC name of sodium 1,1,2,2,3,3,4,4,4-nonafluoro(2,3,4-13C3)butane-1-sulfonate (CID 165360270) is sodium 1,1,2,2,3,3,4,4,4-nonafluoro(2,3,4-13C3)butane-1-sulfonate.
What is the SMILES notation for sodium 1,1,2,2,3,3,4,4,4-nonafluoro(2,3,4-13C3)butane-1-sulfonate?
The canonical SMILES for sodium 1,1,2,2,3,3,4,4,4-nonafluoro(2,3,4-13C3)butane-1-sulfonate is O=S(=O)([O-])C(F)(F)[13C](F)(F)[13C](F)(F)[13C](F)(F)F.[Na+].
What is the InChIKey of sodium 1,1,2,2,3,3,4,4,4-nonafluoro(2,3,4-13C3)butane-1-sulfonate?
The InChIKey is QBJDFZSOZNDVDE-HCULJTSZSA-M. The full InChI is InChI=1S/C4HF9O3S.Na/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h(H,14,15,16);/q;+1/p-1/i1+1,2+1,3+1;.
What are the key properties of sodium 1,1,2,2,3,3,4,4,4-nonafluoro(2,3,4-13C3)butane-1-sulfonate?
sodium 1,1,2,2,3,3,4,4,4-nonafluoro(2,3,4-13C3)butane-1-sulfonate has a molecular weight of 325.06 g/mol, XLogP of -1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,2,2,3,3,4,4,4-nonafluoro(2,3,4-13C3)butane-1-sulfonate is sourced from PubChem (CID 165360270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).