2-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid

C8H18O6S — CID 140996292

IUPAC2-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid
SMILESO=S(=O)(O)CCOCCOCCCCO
InChIInChI=1S/C8H18O6S/c9-3-1-2-4-13-5-6-14-7-8-15(10,11)12/h9H,1-8H2,(H,10,11,12)
InChIKeyLBFFCYHDEAJZTI-UHFFFAOYSA-N
MW242.29 g/mol
LogP-0.32
Rot. Bonds10

About 2-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid

2-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid (PubChem CID 140996292) has the molecular formula C8H18O6S and a molecular weight of 242.29 g/mol. Its IUPAC name is 2-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid
PubChem CID140996292
Molecular FormulaC8H18O6S
Molecular Weight242.29 g/mol
Exact Mass242.08
IUPAC Name2-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid
SMILESO=S(=O)(O)CCOCCOCCCCO
InChIInChI=1S/C8H18O6S/c9-3-1-2-4-13-5-6-14-7-8-15(10,11)12/h9H,1-8H2,(H,10,11,12)
InChIKeyLBFFCYHDEAJZTI-UHFFFAOYSA-N
XLogP-0.32
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanesulfonic acid
CID 175793636
ethane-1,2-diol;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol
CID 87472116
1-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid
CID 141059907
3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 59638865
8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol
CID 134883516
18-hydroxyoctadecane-1-sulfonic acid
CID 22372907
5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]pentan-1-ol
CID 87403032
12-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecan-1-ol
CID 134883585
16-hydroxyhexadecane-1-sulfonic acid
CID 19978840
4-[6-(3-hydroxypropoxy)hexoxy]butan-1-ol
CID 90752305
4-[2-[2-(2-hydroxyethoxy)propoxy]ethoxy]butane-1-sulfonic acid
CID 58663428
CID 175797293
CID 175797293

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid?
The IUPAC name of 2-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid (CID 140996292) is 2-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid.
What is the SMILES notation for 2-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid?
The canonical SMILES for 2-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid is O=S(=O)(O)CCOCCOCCCCO.
What is the InChIKey of 2-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid?
The InChIKey is LBFFCYHDEAJZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O6S/c9-3-1-2-4-13-5-6-14-7-8-15(10,11)12/h9H,1-8H2,(H,10,11,12).
What are the key properties of 2-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid?
2-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid has a molecular weight of 242.29 g/mol, XLogP of -0.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid is sourced from PubChem (CID 140996292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).