3-ethenoxysulfonyl-2-methylprop-2-enoic acid

C6H8O5S — CID 88693842

IUPAC3-ethenoxysulfonyl-2-methylprop-2-enoic acid
SMILESC=COS(=O)(=O)C=C(C)C(=O)O
InChIInChI=1S/C6H8O5S/c1-3-11-12(9,10)4-5(2)6(7)8/h3-4H,1H2,2H3,(H,7,8)
InChIKeyPDFAUIFFMKLCBS-UHFFFAOYSA-N
MW192.19 g/mol
LogP0.46
Rot. Bonds4

About 3-ethenoxysulfonyl-2-methylprop-2-enoic acid

3-ethenoxysulfonyl-2-methylprop-2-enoic acid (PubChem CID 88693842) has the molecular formula C6H8O5S and a molecular weight of 192.19 g/mol. Its IUPAC name is 3-ethenoxysulfonyl-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-ethenoxysulfonyl-2-methylprop-2-enoic acid
PubChem CID88693842
Molecular FormulaC6H8O5S
Molecular Weight192.19 g/mol
Exact Mass192.01
IUPAC Name3-ethenoxysulfonyl-2-methylprop-2-enoic acid
SMILESC=COS(=O)(=O)C=C(C)C(=O)O
InChIInChI=1S/C6H8O5S/c1-3-11-12(9,10)4-5(2)6(7)8/h3-4H,1H2,2H3,(H,7,8)
InChIKeyPDFAUIFFMKLCBS-UHFFFAOYSA-N
XLogP0.46
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-ethenoxysulfonyl-2-methylprop-2-enoic 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

potassium 3-hydroxy-2-methyl-3-oxoprop-1-ene-1-sulfonate
CID 175432644
1,2-bis(ethenoxy)ethane;2-methylbut-2-enoic acid
CID 174797492
ethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid
CID 173185262
ethane;ethenyl hydrogen sulfate;sulfuric acid
CID 175600765
potassium;benzene;ethenyl sulfate
CID 174749179
(E)-3-amino-2-methylprop-2-enoic acid;prop-2-enoic acid
CID 87880533
3-ethenoxy-2-methylbut-2-enoic acid
CID 173002780
2-methylbut-2-enoic acid;yttrium
CID 76824008
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281
2-methylbut-2-enoic acid;silane
CID 173038853
acetic acid;(E)-2-methylbut-2-enoic acid
CID 88739712
ethenoxy-hydroxy-oxo-sulfanylidene-λ6-sulfane
CID 87786187

Frequently Asked Questions

What is the IUPAC name of 3-ethenoxysulfonyl-2-methylprop-2-enoic acid?
The IUPAC name of 3-ethenoxysulfonyl-2-methylprop-2-enoic acid (CID 88693842) is 3-ethenoxysulfonyl-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-ethenoxysulfonyl-2-methylprop-2-enoic acid?
The canonical SMILES for 3-ethenoxysulfonyl-2-methylprop-2-enoic acid is C=COS(=O)(=O)C=C(C)C(=O)O.
What is the InChIKey of 3-ethenoxysulfonyl-2-methylprop-2-enoic acid?
The InChIKey is PDFAUIFFMKLCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5S/c1-3-11-12(9,10)4-5(2)6(7)8/h3-4H,1H2,2H3,(H,7,8).
What are the key properties of 3-ethenoxysulfonyl-2-methylprop-2-enoic acid?
3-ethenoxysulfonyl-2-methylprop-2-enoic acid has a molecular weight of 192.19 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenoxysulfonyl-2-methylprop-2-enoic acid is sourced from PubChem (CID 88693842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).