butyl ethenesulfonate

C6H12O3S — CID 12729652

IUPACbutyl ethenesulfonate
SMILESC=CS(=O)(=O)OCCCC
InChIInChI=1S/C6H12O3S/c1-3-5-6-9-10(7,8)4-2/h4H,2-3,5-6H2,1H3
InChIKeyQGVVOGDAIQQAQE-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.28
Rot. Bonds5

About butyl ethenesulfonate

butyl ethenesulfonate (PubChem CID 12729652) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is butyl ethenesulfonate.

Molecular Properties

Compound Namebutyl ethenesulfonate
PubChem CID12729652
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Namebutyl ethenesulfonate
SMILESC=CS(=O)(=O)OCCCC
InChIInChI=1S/C6H12O3S/c1-3-5-6-9-10(7,8)4-2/h4H,2-3,5-6H2,1H3
InChIKeyQGVVOGDAIQQAQE-UHFFFAOYSA-N
XLogP1.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze butyl ethenesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl ethenesulfonate?
The IUPAC name of butyl ethenesulfonate (CID 12729652) is butyl ethenesulfonate.
What is the SMILES notation for butyl ethenesulfonate?
The canonical SMILES for butyl ethenesulfonate is C=CS(=O)(=O)OCCCC.
What is the InChIKey of butyl ethenesulfonate?
The InChIKey is QGVVOGDAIQQAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-3-5-6-9-10(7,8)4-2/h4H,2-3,5-6H2,1H3.
What are the key properties of butyl ethenesulfonate?
butyl ethenesulfonate has a molecular weight of 164.23 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl ethenesulfonate is sourced from PubChem (CID 12729652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).