sodium;hydride;1-[2-[2-[2-[2-(1-sulfononyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]nonane-1-sulfonic acid

C30H55NaO11S2 — CID 173041794

IUPACsodium;hydride;1-[2-[2-[2-[2-(1-sulfononyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]nonane-1-sulfonic acid
SMILESCCCCCCCCC(C1(C2(OC3(C4(C(CCCCCCCC)S(=O)(=O)O)CCO4)CCO3)CCO2)CCO1)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C30H54O11S2.Na.H/c1-3-5-7-9-11-13-15-25(42(31,32)33)27(17-21-37-27)29(19-23-39-29)41-30(20-24-40-30)28(18-22-38-28)26(43(34,35)36)16-14-12-10-8-6-4-2;;/h25-26H,3-24H2,1-2H3,(H,31,32,33)(H,34,35,36);;/q;+1;-1
InChIKeyUNXDCYODWFXLEK-UHFFFAOYSA-N
MW678.88 g/mol
LogP2.68
Rot. Bonds22

About sodium;hydride;1-[2-[2-[2-[2-(1-sulfononyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]nonane-1-sulfonic acid

sodium;hydride;1-[2-[2-[2-[2-(1-sulfononyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]nonane-1-sulfonic acid (PubChem CID 173041794) has the molecular formula C30H55NaO11S2 and a molecular weight of 678.88 g/mol. Its IUPAC name is sodium;hydride;1-[2-[2-[2-[2-(1-sulfononyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]nonane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;1-[2-[2-[2-[2-(1-sulfononyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]nonane-1-sulfonic acid
PubChem CID173041794
Molecular FormulaC30H55NaO11S2
Molecular Weight678.88 g/mol
Exact Mass678.31
IUPAC Namesodium;hydride;1-[2-[2-[2-[2-(1-sulfononyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]nonane-1-sulfonic acid
SMILESCCCCCCCCC(C1(C2(OC3(C4(C(CCCCCCCC)S(=O)(=O)O)CCO4)CCO3)CCO2)CCO1)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C30H54O11S2.Na.H/c1-3-5-7-9-11-13-15-25(42(31,32)33)27(17-21-37-27)29(19-23-39-29)41-30(20-24-40-30)28(18-22-38-28)26(43(34,35)36)16-14-12-10-8-6-4-2;;/h25-26H,3-24H2,1-2H3,(H,31,32,33)(H,34,35,36);;/q;+1;-1
InChIKeyUNXDCYODWFXLEK-UHFFFAOYSA-N
XLogP2.68
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.88
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium;hydride;1-[2-[2-[2-[2-(1-sulfononyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]nonane-1-sulfonic acid with MolForge

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Related Compounds

sodium;hydride;1-[2-[2-[2-[2-(1-sulfoundecyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]undecane-1-sulfonic acid
CID 173041819
azane;sulfuric acid;2-undecyl-2-(2-undecyloxetan-2-yl)oxyoxetane
CID 173007559
sodium 1-hydroxydecane-1-sulfonic acid
CID 23131177
sodium;hydride;sulfuric acid;undecane
CID 172996516
sodium;hexadecane-4,7-disulfonic acid;hydride
CID 174804373
sodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride
CID 174412576
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
1-[1-[1-(1-hydroxyundecyl)cyclopropyl]oxycyclopropyl]undecan-1-ol
CID 66961510

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;1-[2-[2-[2-[2-(1-sulfononyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]nonane-1-sulfonic acid?
The IUPAC name of sodium;hydride;1-[2-[2-[2-[2-(1-sulfononyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]nonane-1-sulfonic acid (CID 173041794) is sodium;hydride;1-[2-[2-[2-[2-(1-sulfononyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]nonane-1-sulfonic acid.
What is the SMILES notation for sodium;hydride;1-[2-[2-[2-[2-(1-sulfononyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]nonane-1-sulfonic acid?
The canonical SMILES for sodium;hydride;1-[2-[2-[2-[2-(1-sulfononyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]nonane-1-sulfonic acid is CCCCCCCCC(C1(C2(OC3(C4(C(CCCCCCCC)S(=O)(=O)O)CCO4)CCO3)CCO2)CCO1)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;1-[2-[2-[2-[2-(1-sulfononyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]nonane-1-sulfonic acid?
The InChIKey is UNXDCYODWFXLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O11S2.Na.H/c1-3-5-7-9-11-13-15-25(42(31,32)33)27(17-21-37-27)29(19-23-39-29)41-30(20-24-40-30)28(18-22-38-28)26(43(34,35)36)16-14-12-10-8-6-4-2;;/h25-26H,3-24H2,1-2H3,(H,31,32,33)(H,34,35,36);;/q;+1;-1.
What are the key properties of sodium;hydride;1-[2-[2-[2-[2-(1-sulfononyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]nonane-1-sulfonic acid?
sodium;hydride;1-[2-[2-[2-[2-(1-sulfononyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]nonane-1-sulfonic acid has a molecular weight of 678.88 g/mol, XLogP of 2.68, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;1-[2-[2-[2-[2-(1-sulfononyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]nonane-1-sulfonic acid is sourced from PubChem (CID 173041794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).