azane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid

C9H15F9N2O6S2 — CID 170842522

IUPACazane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid
SMILESCCN(CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.N
InChIInChI=1S/C9H12F9NO6S2.H3N/c1-2-19(3-5(20)4-26(21,22)23)27(24,25)9(17,18)7(12,13)6(10,11)8(14,15)16;/h5,20H,2-4H2,1H3,(H,21,22,23);1H3
InChIKeyCOOSUDXRANCQCF-UHFFFAOYSA-N
MW482.34 g/mol
LogP1.47
Rot. Bonds9

About azane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid

azane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid (PubChem CID 170842522) has the molecular formula C9H15F9N2O6S2 and a molecular weight of 482.34 g/mol. Its IUPAC name is azane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Nameazane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid
PubChem CID170842522
Molecular FormulaC9H15F9N2O6S2
Molecular Weight482.34 g/mol
Exact Mass482.02
IUPAC Nameazane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid
SMILESCCN(CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.N
InChIInChI=1S/C9H12F9NO6S2.H3N/c1-2-19(3-5(20)4-26(21,22)23)27(24,25)9(17,18)7(12,13)6(10,11)8(14,15)16;/h5,20H,2-4H2,1H3,(H,21,22,23);1H3
InChIKeyCOOSUDXRANCQCF-UHFFFAOYSA-N
XLogP1.47
TPSA146.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze azane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
azanium 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonate
CID 138396267
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
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
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
2-hydroxyethyl-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium
CID 163324432
chromium(3+);tris(2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate)
CID 22642335
2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethanesulfonic acid
CID 165364293
1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxypropyl)-N-(3-hydroxypropyl)butane-1-sulfonamide
CID 130342982
azane;hexyl-(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium
CID 170847569
N-(3-diethoxyphosphorylpropyl)-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
CID 3085472
N,N-diethylethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 170852082

Frequently Asked Questions

What is the IUPAC name of azane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of azane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid (CID 170842522) is azane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for azane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for azane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid is CCN(CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.N.
What is the InChIKey of azane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid?
The InChIKey is COOSUDXRANCQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F9NO6S2.H3N/c1-2-19(3-5(20)4-26(21,22)23)27(24,25)9(17,18)7(12,13)6(10,11)8(14,15)16;/h5,20H,2-4H2,1H3,(H,21,22,23);1H3.
What are the key properties of azane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid?
azane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid has a molecular weight of 482.34 g/mol, XLogP of 1.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 170842522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).