2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate

C48H90O16S — CID 14572973

IUPAC2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
SMILESCCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O)c(CCCCCCCCC)c1
InChIInChI=1S/C48H90O16S/c1-3-5-7-9-11-13-15-17-46-19-20-48(47(45-46)18-16-14-12-10-8-6-4-2)63-43-41-61-39-37-59-35-33-57-31-29-55-27-25-53-23-21-52-22-24-54-26-28-56-30-32-58-34-36-60-38-40-62-42-44-64-65(49,50)51/h19-20,45H,3-18,21-44H2,1-2H3,(H,49,50,51)
InChIKeyJUGWCVSOMRNOQA-UHFFFAOYSA-N
MW955.30 g/mol
LogP7.65
Rot. Bonds54

About 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate (PubChem CID 14572973) has the molecular formula C48H90O16S and a molecular weight of 955.30 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
PubChem CID14572973
Molecular FormulaC48H90O16S
Molecular Weight955.30 g/mol
Exact Mass954.59
IUPAC Name2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
SMILESCCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O)c(CCCCCCCCC)c1
InChIInChI=1S/C48H90O16S/c1-3-5-7-9-11-13-15-17-46-19-20-48(47(45-46)18-16-14-12-10-8-6-4-2)63-43-41-61-39-37-59-35-33-57-31-29-55-27-25-53-23-21-52-22-24-54-26-28-56-30-32-58-34-36-60-38-40-62-42-44-64-65(49,50)51/h19-20,45H,3-18,21-44H2,1-2H3,(H,49,50,51)
InChIKeyJUGWCVSOMRNOQA-UHFFFAOYSA-N
XLogP7.65
TPSA174.36 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds54
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.30
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;2-[2-(2-nonylphenoxy)ethoxy]ethyl hydrogen sulfate
CID 173325044
4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
CID 101315717
azane;2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 173063713
4-(2,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315249
4-(2,4-dioctylphenoxy)butane-2-sulfonic acid
CID 101315765
15-[2-[2,4-di(nonyl)phenoxy]ethoxy]pentadecanal
CID 58616728
sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate
CID 101315500
5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401
1-(2,4-diheptylphenoxy)propane-1-sulfonic acid
CID 101315525
2-[2-[2-(2-octylphenoxy)ethoxy]ethoxy]ethanol;sulfuric acid
CID 172695363
4-(2,5-diheptylphenoxy)butane-1-sulfonic acid
CID 101315563
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate?
The IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate (CID 14572973) is 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate?
The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate is CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O)c(CCCCCCCCC)c1.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate?
The InChIKey is JUGWCVSOMRNOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H90O16S/c1-3-5-7-9-11-13-15-17-46-19-20-48(47(45-46)18-16-14-12-10-8-6-4-2)63-43-41-61-39-37-59-35-33-57-31-29-55-27-25-53-23-21-52-22-24-54-26-28-56-30-32-58-34-36-60-38-40-62-42-44-64-65(49,50)51/h19-20,45H,3-18,21-44H2,1-2H3,(H,49,50,51).
What are the key properties of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate?
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate has a molecular weight of 955.30 g/mol, XLogP of 7.65, 54 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate is sourced from PubChem (CID 14572973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).