sodium;2-amino-5-hydroxy-5-oxopentanoate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide

C16H16F17N2NaO6S — CID 175065335

IUPACsodium;2-amino-5-hydroxy-5-oxopentanoate;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.NC(CCC(=O)O)C(=O)[O-].[Na+]
InChIInChI=1S/C11H8F17NO2S.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;/h29H,2-3H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);/q;;+1/p-1
InChIKeyIXEGHXCPBQDPIF-UHFFFAOYSA-M
MW710.33 g/mol
LogP0.22
Rot. Bonds14

About sodium;2-amino-5-hydroxy-5-oxopentanoate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide

sodium;2-amino-5-hydroxy-5-oxopentanoate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide (PubChem CID 175065335) has the molecular formula C16H16F17N2NaO6S and a molecular weight of 710.33 g/mol. Its IUPAC name is sodium;2-amino-5-hydroxy-5-oxopentanoate;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 Namesodium;2-amino-5-hydroxy-5-oxopentanoate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide
PubChem CID175065335
Molecular FormulaC16H16F17N2NaO6S
Molecular Weight710.33 g/mol
Exact Mass710.04
IUPAC Namesodium;2-amino-5-hydroxy-5-oxopentanoate;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.NC(CCC(=O)O)C(=O)[O-].[Na+]
InChIInChI=1S/C11H8F17NO2S.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;/h29H,2-3H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);/q;;+1/p-1
InChIKeyIXEGHXCPBQDPIF-UHFFFAOYSA-M
XLogP0.22
TPSA149.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.33
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium;2-amino-5-hydroxy-5-oxopentanoate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-amino-5-hydroxy-5-oxopentanoate;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 sodium;2-amino-5-hydroxy-5-oxopentanoate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide (CID 175065335) is sodium;2-amino-5-hydroxy-5-oxopentanoate;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 sodium;2-amino-5-hydroxy-5-oxopentanoate;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 sodium;2-amino-5-hydroxy-5-oxopentanoate;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.NC(CCC(=O)O)C(=O)[O-].[Na+].
What is the InChIKey of sodium;2-amino-5-hydroxy-5-oxopentanoate;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 IXEGHXCPBQDPIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8F17NO2S.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;/h29H,2-3H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);/q;;+1/p-1.
What are the key properties of sodium;2-amino-5-hydroxy-5-oxopentanoate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide?
sodium;2-amino-5-hydroxy-5-oxopentanoate;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 710.33 g/mol, XLogP of 0.22, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-amino-5-hydroxy-5-oxopentanoate;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 175065335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).