1-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid

C8H18O6S — CID 141059907

IUPAC1-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid
SMILESCC(OCCOCCCCO)S(=O)(=O)O
InChIInChI=1S/C8H18O6S/c1-8(15(10,11)12)14-7-6-13-5-3-2-4-9/h8-9H,2-7H2,1H3,(H,10,11,12)
InChIKeyCRJPXRRLMSBVJZ-UHFFFAOYSA-N
MW242.29 g/mol
LogP0.03
Rot. Bonds9

About 1-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid

1-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid (PubChem CID 141059907) has the molecular formula C8H18O6S and a molecular weight of 242.29 g/mol. Its IUPAC name is 1-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid
PubChem CID141059907
Molecular FormulaC8H18O6S
Molecular Weight242.29 g/mol
Exact Mass242.08
IUPAC Name1-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid
SMILESCC(OCCOCCCCO)S(=O)(=O)O
InChIInChI=1S/C8H18O6S/c1-8(15(10,11)12)14-7-6-13-5-3-2-4-9/h8-9H,2-7H2,1H3,(H,10,11,12)
InChIKeyCRJPXRRLMSBVJZ-UHFFFAOYSA-N
XLogP0.03
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 50.03
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'}

Analyze 1-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic 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

5-(2-propan-2-yloxyethoxy)pentan-1-ol
CID 167653793
1-pentoxyethanesulfonic acid
CID 174976726
2-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid
CID 140996292
4-(4-propan-2-yloxybutoxy)butan-1-ol
CID 19930592
2-[2-[2-[2-[2-(2-butan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid
CID 87748726
4-[2-[2-(2-hydroxyethoxy)propoxy]ethoxy]butane-1-sulfonic acid
CID 58663428
ethane-1,2-diol;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol
CID 87472116
4-(2-ethoxyethoxy)butan-1-ol
CID 15885586
methanesulfonic acid;2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethanol
CID 71342368
12-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecan-1-ol
CID 134883585
8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol
CID 134883516
5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]pentan-1-ol
CID 87403032

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid?
The IUPAC name of 1-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid (CID 141059907) is 1-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid.
What is the SMILES notation for 1-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid?
The canonical SMILES for 1-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid is CC(OCCOCCCCO)S(=O)(=O)O.
What is the InChIKey of 1-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid?
The InChIKey is CRJPXRRLMSBVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O6S/c1-8(15(10,11)12)14-7-6-13-5-3-2-4-9/h8-9H,2-7H2,1H3,(H,10,11,12).
What are the key properties of 1-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid?
1-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid has a molecular weight of 242.29 g/mol, XLogP of 0.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid is sourced from PubChem (CID 141059907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).