ethenyl acetate;propane-1-sulfonic acid

C7H14O5S — CID 158436375

IUPACethenyl acetate;propane-1-sulfonic acid
SMILESC=COC(C)=O.CCCS(=O)(=O)O
InChIInChI=1S/C4H6O2.C3H8O3S/c1-3-6-4(2)5;1-2-3-7(4,5)6/h3H,1H2,2H3;2-3H2,1H3,(H,4,5,6)
InChIKeyHCGUUXYRIGAMIE-UHFFFAOYSA-N
MW210.25 g/mol
LogP0.98
Rot. Bonds3

About ethenyl acetate;propane-1-sulfonic acid

ethenyl acetate;propane-1-sulfonic acid (PubChem CID 158436375) has the molecular formula C7H14O5S and a molecular weight of 210.25 g/mol. Its IUPAC name is ethenyl acetate;propane-1-sulfonic acid.

Molecular Properties

Compound Nameethenyl acetate;propane-1-sulfonic acid
PubChem CID158436375
Molecular FormulaC7H14O5S
Molecular Weight210.25 g/mol
Exact Mass210.06
IUPAC Nameethenyl acetate;propane-1-sulfonic acid
SMILESC=COC(C)=O.CCCS(=O)(=O)O
InChIInChI=1S/C4H6O2.C3H8O3S/c1-3-6-4(2)5;1-2-3-7(4,5)6/h3H,1H2,2H3;2-3H2,1H3,(H,4,5,6)
InChIKeyHCGUUXYRIGAMIE-UHFFFAOYSA-N
XLogP0.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-Ethoxy-1-oxo-2-propanesulfonic acid
CID 425520
4-Acetyloxybutane-1-sulfonic acid
CID 12856224
3-Ethoxy-3-oxopropane-1-sulfonic acid
CID 13698168
1-Acetyloxybutane-1-sulfonic acid
CID 18000478
Ethenesulfonic acid;ethenyl acetate
CID 20239941
4-Ethenoxy-4-oxobutane-1,2-disulfonic acid
CID 20254638
3-Acetyloxypropane-1-sulfonic acid
CID 20552280
2-Propanoyloxyethanesulfonic acid
CID 20658666
4-Acetyloxybutane-2-sulfonic acid
CID 20821761
2-Ethenoxy-2-oxoethanesulfonic acid
CID 21559482
1-Ethenoxypropane-1-sulfonic acid
CID 23057342
3-Propanoyloxypropane-1-sulfonic acid
CID 53915795

Frequently Asked Questions

What is the IUPAC name of ethenyl acetate;propane-1-sulfonic acid?
The IUPAC name of ethenyl acetate;propane-1-sulfonic acid (CID 158436375) is ethenyl acetate;propane-1-sulfonic acid.
What is the SMILES notation for ethenyl acetate;propane-1-sulfonic acid?
The canonical SMILES for ethenyl acetate;propane-1-sulfonic acid is C=COC(C)=O.CCCS(=O)(=O)O.
What is the InChIKey of ethenyl acetate;propane-1-sulfonic acid?
The InChIKey is HCGUUXYRIGAMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C3H8O3S/c1-3-6-4(2)5;1-2-3-7(4,5)6/h3H,1H2,2H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of ethenyl acetate;propane-1-sulfonic acid?
ethenyl acetate;propane-1-sulfonic acid has a molecular weight of 210.25 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl acetate;propane-1-sulfonic acid is sourced from PubChem (CID 158436375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).