sodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate

C15H7F17NNaO7S — CID 23687360

IUPACsodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C15H8F17NO7S.Na/c16-8(17,2-1-6(35)40-33-5(34)3-4(7(33)36)41(37,38)39)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32;/h4H,1-3H2,(H,37,38,39);/q;+1/p-1
InChIKeyBUTZTAYUHZBBKU-UHFFFAOYSA-M
MW691.24 g/mol
LogP0.91
Rot. Bonds11

About sodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate

sodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate (PubChem CID 23687360) has the molecular formula C15H7F17NNaO7S and a molecular weight of 691.24 g/mol. Its IUPAC name is sodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate.

Molecular Properties

Compound Namesodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate
PubChem CID23687360
Molecular FormulaC15H7F17NNaO7S
Molecular Weight691.24 g/mol
Exact Mass690.96
IUPAC Namesodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C15H8F17NO7S.Na/c16-8(17,2-1-6(35)40-33-5(34)3-4(7(33)36)41(37,38)39)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32;/h4H,1-3H2,(H,37,38,39);/q;+1/p-1
InChIKeyBUTZTAYUHZBBKU-UHFFFAOYSA-M
XLogP0.91
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.24
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate with MolForge

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Related Compounds

2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate
CID 23591794
sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate
CID 102472680
sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate
CID 53442213
sodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 25178233
sodium 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate
CID 23700297
1-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 146633111
1-methoxy-2,5-dioxopyrrolidine-3-sulfonate
CID 58252795
carbanylium;2,5-dioxo-1-(4-oxopentanoyloxy)pyrrolidine-3-sulfonate;(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;(2,3,4,5,6-pentafluorophenyl) 4-oxopentanoate;(2,3,5,6-tetrafluorophenyl) 4-oxopentanoate
CID 159599244
sodium 1-[6-[6-[5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 24899065
methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate
CID 46945110
CID 175816716
CID 175816716
1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 163368490

Frequently Asked Questions

What is the IUPAC name of sodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate?
The IUPAC name of sodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate (CID 23687360) is sodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate.
What is the SMILES notation for sodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate?
The canonical SMILES for sodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate is O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+].
What is the InChIKey of sodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate?
The InChIKey is BUTZTAYUHZBBKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H8F17NO7S.Na/c16-8(17,2-1-6(35)40-33-5(34)3-4(7(33)36)41(37,38)39)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32;/h4H,1-3H2,(H,37,38,39);/q;+1/p-1.
What are the key properties of sodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate?
sodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate has a molecular weight of 691.24 g/mol, XLogP of 0.91, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate is sourced from PubChem (CID 23687360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).