disodium;(2S)-2-aminopentanedioate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide

C16H15F17N2Na2O6S — CID 157163802

IUPACdisodium;(2S)-2-aminopentanedioate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide
SMILESCCCNS(=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+].[Na+]
InChIInChI=1S/C11H8F17NO2S.C5H9NO4.2Na/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;;/h29H,2-3H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);;/q;;2*+1/p-2/t;3-;;/m.0../s1
InChIKeyJPDAAKHWILHGQK-ZRVYWVIDSA-L
MW732.32 g/mol
LogP-4.12
Rot. Bonds14

About disodium;(2S)-2-aminopentanedioate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide

disodium;(2S)-2-aminopentanedioate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide (PubChem CID 157163802) has the molecular formula C16H15F17N2Na2O6S and a molecular weight of 732.32 g/mol. Its IUPAC name is disodium;(2S)-2-aminopentanedioate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide.

Molecular Properties

Compound Namedisodium;(2S)-2-aminopentanedioate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide
PubChem CID157163802
Molecular FormulaC16H15F17N2Na2O6S
Molecular Weight732.32 g/mol
Exact Mass732.02
IUPAC Namedisodium;(2S)-2-aminopentanedioate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide
SMILESCCCNS(=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+].[Na+]
InChIInChI=1S/C11H8F17NO2S.C5H9NO4.2Na/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;;/h29H,2-3H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);;/q;;2*+1/p-2/t;3-;;/m.0../s1
InChIKeyJPDAAKHWILHGQK-ZRVYWVIDSA-L
XLogP-4.12
TPSA152.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.32
LogP ≤ 5-4.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-aminopentanedioate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide?
The IUPAC name of disodium;(2S)-2-aminopentanedioate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide (CID 157163802) is disodium;(2S)-2-aminopentanedioate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide.
What is the SMILES notation for disodium;(2S)-2-aminopentanedioate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide?
The canonical SMILES for disodium;(2S)-2-aminopentanedioate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide is CCCNS(=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+].[Na+].
What is the InChIKey of disodium;(2S)-2-aminopentanedioate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide?
The InChIKey is JPDAAKHWILHGQK-ZRVYWVIDSA-L. The full InChI is InChI=1S/C11H8F17NO2S.C5H9NO4.2Na/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;;/h29H,2-3H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);;/q;;2*+1/p-2/t;3-;;/m.0../s1.
What are the key properties of disodium;(2S)-2-aminopentanedioate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide?
disodium;(2S)-2-aminopentanedioate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide has a molecular weight of 732.32 g/mol, XLogP of -4.12, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-aminopentanedioate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide is sourced from PubChem (CID 157163802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).