potassium 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate

C10H7F13KNO4S — CID 23677339

IUPACpotassium 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate
SMILESCCN(CC(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+]
InChIInChI=1S/C10H8F13NO4S.K/c1-2-24(3-4(25)26)29(27,28)10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21;/h2-3H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyGHBVIRCBEGOCEH-UHFFFAOYSA-M
MW523.31 g/mol
LogP-0.91
Rot. Bonds9

About potassium 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate

potassium 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate (PubChem CID 23677339) has the molecular formula C10H7F13KNO4S and a molecular weight of 523.31 g/mol. Its IUPAC name is potassium 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate.

Molecular Properties

Compound Namepotassium 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate
PubChem CID23677339
Molecular FormulaC10H7F13KNO4S
Molecular Weight523.31 g/mol
Exact Mass522.95
IUPAC Namepotassium 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate
SMILESCCN(CC(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+]
InChIInChI=1S/C10H8F13NO4S.K/c1-2-24(3-4(25)26)29(27,28)10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21;/h2-3H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyGHBVIRCBEGOCEH-UHFFFAOYSA-M
XLogP-0.91
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.31
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
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 potassium 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate?
The IUPAC name of potassium 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate (CID 23677339) is potassium 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate.
What is the SMILES notation for potassium 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate?
The canonical SMILES for potassium 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate is CCN(CC(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+].
What is the InChIKey of potassium 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate?
The InChIKey is GHBVIRCBEGOCEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8F13NO4S.K/c1-2-24(3-4(25)26)29(27,28)10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21;/h2-3H2,1H3,(H,25,26);/q;+1/p-1.
What are the key properties of potassium 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate?
potassium 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate has a molecular weight of 523.31 g/mol, XLogP of -0.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate is sourced from PubChem (CID 23677339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).