azanium 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonate

C9H15F9N2O7S2 — CID 138396267

IUPACazanium 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C9H12F9NO7S2.H3N/c10-6(11,8(14,15)16)7(12,13)9(17,18)28(25,26)19(1-2-20)3-5(21)4-27(22,23)24;/h5,20-21H,1-4H2,(H,22,23,24);1H3
InChIKeyXEFXAYIWZZHNIR-UHFFFAOYSA-N
MW498.34 g/mol
LogP0.32
Rot. Bonds10

About azanium 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonate

azanium 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonate (PubChem CID 138396267) has the molecular formula C9H15F9N2O7S2 and a molecular weight of 498.34 g/mol. Its IUPAC name is azanium 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonate.

Molecular Properties

Compound Nameazanium 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonate
PubChem CID138396267
Molecular FormulaC9H15F9N2O7S2
Molecular Weight498.34 g/mol
Exact Mass498.02
IUPAC Nameazanium 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C9H12F9NO7S2.H3N/c10-6(11,8(14,15)16)7(12,13)9(17,18)28(25,26)19(1-2-20)3-5(21)4-27(22,23)24;/h5,20-21H,1-4H2,(H,22,23,24);1H3
InChIKeyXEFXAYIWZZHNIR-UHFFFAOYSA-N
XLogP0.32
TPSA171.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.34
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxypropyl)-N-(3-hydroxypropyl)butane-1-sulfonamide
CID 130342982
azane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 170842522
1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)-N-(3-oxopropyl)butane-1-sulfonamide
CID 163324775
tris(N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)octane-1-sulfonamide);phosphoric acid
CID 170987659
3-[[3-(dimethylamino)-2-hydroxypropyl]-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propane-1-sulfonic acid
CID 165364733
1,1,2,2,3,3,4,4,4-nonafluoro-N-[2-hydroxy-3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-N-methylbutane-1-sulfonamide
CID 131726187
2-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethylazaniumyl]ethanolate
CID 171040219
2-hydroxyethyl-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium
CID 163324432
N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(4-hydroxybutyl)octane-1-sulfonamide
CID 54141901
3-[2-[3-[dimethyl(oxido)azaniumyl]propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N,N-dimethylpropan-1-amine oxide
CID 165364433
1,1,2,3,3,3-hexafluoro-N,N-bis(2-hydroxyethyl)-2-(trifluoromethyl)propane-1-sulfonamide
CID 3022204
3-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propane-1-sulfonate
CID 165364448

Frequently Asked Questions

What is the IUPAC name of azanium 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonate?
The IUPAC name of azanium 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonate (CID 138396267) is azanium 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonate.
What is the SMILES notation for azanium 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonate?
The canonical SMILES for azanium 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonate is O=S(=O)([O-])CC(O)CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+].
What is the InChIKey of azanium 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonate?
The InChIKey is XEFXAYIWZZHNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F9NO7S2.H3N/c10-6(11,8(14,15)16)7(12,13)9(17,18)28(25,26)19(1-2-20)3-5(21)4-27(22,23)24;/h5,20-21H,1-4H2,(H,22,23,24);1H3.
What are the key properties of azanium 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonate?
azanium 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonate has a molecular weight of 498.34 g/mol, XLogP of 0.32, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonate is sourced from PubChem (CID 138396267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).