ethenyl butane-1-sulfonate

C6H12O3S — CID 54272369

IUPACethenyl butane-1-sulfonate
SMILESC=COS(=O)(=O)CCCC
InChIInChI=1S/C6H12O3S/c1-3-5-6-10(7,8)9-4-2/h4H,2-3,5-6H2,1H3
InChIKeyRLBAVXBAWIWOCS-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.28
Rot. Bonds5

About ethenyl butane-1-sulfonate

ethenyl butane-1-sulfonate (PubChem CID 54272369) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is ethenyl butane-1-sulfonate.

Molecular Properties

Compound Nameethenyl butane-1-sulfonate
PubChem CID54272369
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Nameethenyl butane-1-sulfonate
SMILESC=COS(=O)(=O)CCCC
InChIInChI=1S/C6H12O3S/c1-3-5-6-10(7,8)9-4-2/h4H,2-3,5-6H2,1H3
InChIKeyRLBAVXBAWIWOCS-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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl butane-1-sulfonate?
The IUPAC name of ethenyl butane-1-sulfonate (CID 54272369) is ethenyl butane-1-sulfonate.
What is the SMILES notation for ethenyl butane-1-sulfonate?
The canonical SMILES for ethenyl butane-1-sulfonate is C=COS(=O)(=O)CCCC.
What is the InChIKey of ethenyl butane-1-sulfonate?
The InChIKey is RLBAVXBAWIWOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-3-5-6-10(7,8)9-4-2/h4H,2-3,5-6H2,1H3.
What are the key properties of ethenyl butane-1-sulfonate?
ethenyl butane-1-sulfonate 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 ethenyl butane-1-sulfonate is sourced from PubChem (CID 54272369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).