2-prop-2-enoylperoxyethanesulfonic acid

C5H8O6S — CID 22666724

IUPAC2-prop-2-enoylperoxyethanesulfonic acid
SMILESC=CC(=O)OOCCS(=O)(=O)O
InChIInChI=1S/C5H8O6S/c1-2-5(6)11-10-3-4-12(7,8)9/h2H,1,3-4H2,(H,7,8,9)
InChIKeyPXTSQJOZUCGTIS-UHFFFAOYSA-N
MW196.18 g/mol
LogP-0.47
Rot. Bonds5

About 2-prop-2-enoylperoxyethanesulfonic acid

2-prop-2-enoylperoxyethanesulfonic acid (PubChem CID 22666724) has the molecular formula C5H8O6S and a molecular weight of 196.18 g/mol. Its IUPAC name is 2-prop-2-enoylperoxyethanesulfonic acid.

Molecular Properties

Compound Name2-prop-2-enoylperoxyethanesulfonic acid
PubChem CID22666724
Molecular FormulaC5H8O6S
Molecular Weight196.18 g/mol
Exact Mass196.00
IUPAC Name2-prop-2-enoylperoxyethanesulfonic acid
SMILESC=CC(=O)OOCCS(=O)(=O)O
InChIInChI=1S/C5H8O6S/c1-2-5(6)11-10-3-4-12(7,8)9/h2H,1,3-4H2,(H,7,8,9)
InChIKeyPXTSQJOZUCGTIS-UHFFFAOYSA-N
XLogP-0.47
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-prop-2-enoylperoxyethanesulfonic 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

lithium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173036299
magnesium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173327637
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
4-prop-2-enoyloxybutane-1-sulfonic acid
CID 19833800
5-prop-2-enoyloxypentane-1-sulfonic acid
CID 87566091
2-(2-oxobut-3-enoyloxy)ethanesulfonic acid
CID 22370936
ethyl prop-2-eneperoxoate
CID 18352416
decyl prop-2-eneperoxoate
CID 151851991
2-(2-methoxyethoxy)ethanesulfonic acid;prop-1-ene
CID 157374719
trimethyl(3-prop-2-enoylperoxypropyl)azanium chloride
CID 160777971
3-hydroxypropyl prop-2-enoate;propane-1-sulfonic acid
CID 159679579
methyl prop-2-enoate;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;prop-2-enoic acid
CID 163742520

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoylperoxyethanesulfonic acid?
The IUPAC name of 2-prop-2-enoylperoxyethanesulfonic acid (CID 22666724) is 2-prop-2-enoylperoxyethanesulfonic acid.
What is the SMILES notation for 2-prop-2-enoylperoxyethanesulfonic acid?
The canonical SMILES for 2-prop-2-enoylperoxyethanesulfonic acid is C=CC(=O)OOCCS(=O)(=O)O.
What is the InChIKey of 2-prop-2-enoylperoxyethanesulfonic acid?
The InChIKey is PXTSQJOZUCGTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O6S/c1-2-5(6)11-10-3-4-12(7,8)9/h2H,1,3-4H2,(H,7,8,9).
What are the key properties of 2-prop-2-enoylperoxyethanesulfonic acid?
2-prop-2-enoylperoxyethanesulfonic acid has a molecular weight of 196.18 g/mol, XLogP of -0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoylperoxyethanesulfonic acid is sourced from PubChem (CID 22666724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).