but-3-enyl ethenesulfonate

C6H10O3S — CID 11435116

IUPACbut-3-enyl ethenesulfonate
SMILESC=CCCOS(=O)(=O)C=C
InChIInChI=1S/C6H10O3S/c1-3-5-6-9-10(7,8)4-2/h3-4H,1-2,5-6H2
InChIKeyBQZGOYKLAPBLCG-UHFFFAOYSA-N
MW162.21 g/mol
LogP1.05
Rot. Bonds5

About but-3-enyl ethenesulfonate

but-3-enyl ethenesulfonate (PubChem CID 11435116) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is but-3-enyl ethenesulfonate.

Molecular Properties

Compound Namebut-3-enyl ethenesulfonate
PubChem CID11435116
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Namebut-3-enyl ethenesulfonate
SMILESC=CCCOS(=O)(=O)C=C
InChIInChI=1S/C6H10O3S/c1-3-5-6-9-10(7,8)4-2/h3-4H,1-2,5-6H2
InChIKeyBQZGOYKLAPBLCG-UHFFFAOYSA-N
XLogP1.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze but-3-enyl 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 but-3-enyl ethenesulfonate?
The IUPAC name of but-3-enyl ethenesulfonate (CID 11435116) is but-3-enyl ethenesulfonate.
What is the SMILES notation for but-3-enyl ethenesulfonate?
The canonical SMILES for but-3-enyl ethenesulfonate is C=CCCOS(=O)(=O)C=C.
What is the InChIKey of but-3-enyl ethenesulfonate?
The InChIKey is BQZGOYKLAPBLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-3-5-6-9-10(7,8)4-2/h3-4H,1-2,5-6H2.
What are the key properties of but-3-enyl ethenesulfonate?
but-3-enyl ethenesulfonate has a molecular weight of 162.21 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl ethenesulfonate is sourced from PubChem (CID 11435116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).