sodium;(2S)-2-aminopentanedioic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)azanide

C16H16F17N2NaO6S — CID 159903581

IUPACsodium;(2S)-2-aminopentanedioic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)azanide
SMILESCCC[N-]S(=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.N[C@@H](CCC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C11H7F17NO2S.C5H9NO4.Na/c1-2-3-29-32(30,31)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26;6-3(5(9)10)1-2-4(7)8;/h2-3H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);/q-1;;+1/t;3-;/m.0./s1
InChIKeyOIMGNHYQUJYFAV-RJXKWAGSSA-N
MW710.33 g/mol
LogP2.33
Rot. Bonds14

About sodium;(2S)-2-aminopentanedioic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)azanide

sodium;(2S)-2-aminopentanedioic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)azanide (PubChem CID 159903581) has the molecular formula C16H16F17N2NaO6S and a molecular weight of 710.33 g/mol. Its IUPAC name is sodium;(2S)-2-aminopentanedioic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)azanide.

Molecular Properties

Compound Namesodium;(2S)-2-aminopentanedioic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)azanide
PubChem CID159903581
Molecular FormulaC16H16F17N2NaO6S
Molecular Weight710.33 g/mol
Exact Mass710.04
IUPAC Namesodium;(2S)-2-aminopentanedioic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)azanide
SMILESCCC[N-]S(=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.N[C@@H](CCC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C11H7F17NO2S.C5H9NO4.Na/c1-2-3-29-32(30,31)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26;6-3(5(9)10)1-2-4(7)8;/h2-3H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);/q-1;;+1/t;3-;/m.0./s1
InChIKeyOIMGNHYQUJYFAV-RJXKWAGSSA-N
XLogP2.33
TPSA148.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.33
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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;(2S)-2-aminopentanedioic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)azanide?
The IUPAC name of sodium;(2S)-2-aminopentanedioic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)azanide (CID 159903581) is sodium;(2S)-2-aminopentanedioic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)azanide.
What is the SMILES notation for sodium;(2S)-2-aminopentanedioic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)azanide?
The canonical SMILES for sodium;(2S)-2-aminopentanedioic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)azanide is CCC[N-]S(=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.N[C@@H](CCC(=O)O)C(=O)O.[Na+].
What is the InChIKey of sodium;(2S)-2-aminopentanedioic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)azanide?
The InChIKey is OIMGNHYQUJYFAV-RJXKWAGSSA-N. The full InChI is InChI=1S/C11H7F17NO2S.C5H9NO4.Na/c1-2-3-29-32(30,31)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26;6-3(5(9)10)1-2-4(7)8;/h2-3H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);/q-1;;+1/t;3-;/m.0./s1.
What are the key properties of sodium;(2S)-2-aminopentanedioic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)azanide?
sodium;(2S)-2-aminopentanedioic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)azanide has a molecular weight of 710.33 g/mol, XLogP of 2.33, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-aminopentanedioic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)azanide is sourced from PubChem (CID 159903581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).