sodium (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-5-hydroxy-5-oxopentanoate

C13H7F17NNaO6S — CID 90174279

IUPACsodium (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-5-hydroxy-5-oxopentanoate
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+]
InChIInChI=1S/C13H8F17NO6S.Na/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;+1/p-1/t3-;/m0./s1
InChIKeyLKQZTYDIBDSRDJ-DFWYDOINSA-M
MW651.22 g/mol
LogP-0.14
Rot. Bonds13

About sodium (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-5-hydroxy-5-oxopentanoate

sodium (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-5-hydroxy-5-oxopentanoate (PubChem CID 90174279) has the molecular formula C13H7F17NNaO6S and a molecular weight of 651.22 g/mol. Its IUPAC name is sodium (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-5-hydroxy-5-oxopentanoate.

Molecular Properties

Compound Namesodium (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-5-hydroxy-5-oxopentanoate
PubChem CID90174279
Molecular FormulaC13H7F17NNaO6S
Molecular Weight651.22 g/mol
Exact Mass650.96
IUPAC Namesodium (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-5-hydroxy-5-oxopentanoate
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+]
InChIInChI=1S/C13H8F17NO6S.Na/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;+1/p-1/t3-;/m0./s1
InChIKeyLKQZTYDIBDSRDJ-DFWYDOINSA-M
XLogP-0.14
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-5-hydroxy-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-5-hydroxy-5-oxopentanoate?
The IUPAC name of sodium (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-5-hydroxy-5-oxopentanoate (CID 90174279) is sodium (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-5-hydroxy-5-oxopentanoate.
What is the SMILES notation for sodium (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-5-hydroxy-5-oxopentanoate?
The canonical SMILES for sodium (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-5-hydroxy-5-oxopentanoate 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+].
What is the InChIKey of sodium (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-5-hydroxy-5-oxopentanoate?
The InChIKey is LKQZTYDIBDSRDJ-DFWYDOINSA-M. The full InChI is InChI=1S/C13H8F17NO6S.Na/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;+1/p-1/t3-;/m0./s1.
What are the key properties of sodium (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-5-hydroxy-5-oxopentanoate?
sodium (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-5-hydroxy-5-oxopentanoate has a molecular weight of 651.22 g/mol, XLogP of -0.14, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-5-hydroxy-5-oxopentanoate is sourced from PubChem (CID 90174279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).