disodium;(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioate

C13H6F17NNa2O6S — CID 22821649

IUPACdisodium;(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioate
SMILESO=C([O-])CC[C@H](NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C13H8F17NO6S.2Na/c14-6(15,8(18,19)10(22,23)12(26,27)28)7(16,17)9(20,21)11(24,25)13(29,30)38(36,37)31-3(5(34)35)1-2-4(32)33;;/h3,31H,1-2H2,(H,32,33)(H,34,35);;/q;2*+1/p-2/t3-;;/m0../s1
InChIKeyDYODHEYGOKFRAP-QTNFYWBSSA-L
MW673.20 g/mol
LogP-4.47
Rot. Bonds13

About disodium;(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioate

disodium;(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioate (PubChem CID 22821649) has the molecular formula C13H6F17NNa2O6S and a molecular weight of 673.20 g/mol. Its IUPAC name is disodium;(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioate.

Molecular Properties

Compound Namedisodium;(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioate
PubChem CID22821649
Molecular FormulaC13H6F17NNa2O6S
Molecular Weight673.20 g/mol
Exact Mass672.94
IUPAC Namedisodium;(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioate
SMILESO=C([O-])CC[C@H](NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C13H8F17NO6S.2Na/c14-6(15,8(18,19)10(22,23)12(26,27)28)7(16,17)9(20,21)11(24,25)13(29,30)38(36,37)31-3(5(34)35)1-2-4(32)33;;/h3,31H,1-2H2,(H,32,33)(H,34,35);;/q;2*+1/p-2/t3-;;/m0../s1
InChIKeyDYODHEYGOKFRAP-QTNFYWBSSA-L
XLogP-4.47
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.20
LogP ≤ 5-4.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 disodium;(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioate?
The IUPAC name of disodium;(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioate (CID 22821649) is disodium;(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioate.
What is the SMILES notation for disodium;(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioate?
The canonical SMILES for disodium;(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioate is O=C([O-])CC[C@H](NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioate?
The InChIKey is DYODHEYGOKFRAP-QTNFYWBSSA-L. The full InChI is InChI=1S/C13H8F17NO6S.2Na/c14-6(15,8(18,19)10(22,23)12(26,27)28)7(16,17)9(20,21)11(24,25)13(29,30)38(36,37)31-3(5(34)35)1-2-4(32)33;;/h3,31H,1-2H2,(H,32,33)(H,34,35);;/q;2*+1/p-2/t3-;;/m0../s1.
What are the key properties of disodium;(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioate?
disodium;(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioate has a molecular weight of 673.20 g/mol, XLogP of -4.47, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioate is sourced from PubChem (CID 22821649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).