sodium 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetate

C6H3F9NNaO4S — CID 131726214

IUPACsodium 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetate
SMILESO=C([O-])CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C6H4F9NO4S.Na/c7-3(8,5(11,12)13)4(9,10)6(14,15)21(19,20)16-1-2(17)18;/h16H,1H2,(H,17,18);/q;+1/p-1
InChIKeySNYGLSUKPPYYIF-UHFFFAOYSA-M
MW379.13 g/mol
LogP-2.91
Rot. Bonds6

About sodium 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetate

sodium 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetate (PubChem CID 131726214) has the molecular formula C6H3F9NNaO4S and a molecular weight of 379.13 g/mol. Its IUPAC name is sodium 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetate.

Molecular Properties

Compound Namesodium 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetate
PubChem CID131726214
Molecular FormulaC6H3F9NNaO4S
Molecular Weight379.13 g/mol
Exact Mass378.95
IUPAC Namesodium 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetate
SMILESO=C([O-])CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C6H4F9NO4S.Na/c7-3(8,5(11,12)13)4(9,10)6(14,15)21(19,20)16-1-2(17)18;/h16H,1H2,(H,17,18);/q;+1/p-1
InChIKeySNYGLSUKPPYYIF-UHFFFAOYSA-M
XLogP-2.91
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.13
LogP ≤ 5-2.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetate?
The IUPAC name of sodium 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetate (CID 131726214) is sodium 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetate.
What is the SMILES notation for sodium 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetate?
The canonical SMILES for sodium 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetate is O=C([O-])CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetate?
The InChIKey is SNYGLSUKPPYYIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4F9NO4S.Na/c7-3(8,5(11,12)13)4(9,10)6(14,15)21(19,20)16-1-2(17)18;/h16H,1H2,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetate?
sodium 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetate has a molecular weight of 379.13 g/mol, XLogP of -2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetate is sourced from PubChem (CID 131726214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).