2-(2-oxobut-3-enoyloxy)ethanesulfonic acid

C6H8O6S — CID 22370936

IUPAC2-(2-oxobut-3-enoyloxy)ethanesulfonic acid
SMILESC=CC(=O)C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C6H8O6S/c1-2-5(7)6(8)12-3-4-13(9,10)11/h2H,1,3-4H2,(H,9,10,11)
InChIKeyNRNRGFBRWZXYJZ-UHFFFAOYSA-N
MW208.19 g/mol
LogP-0.83
Rot. Bonds5

About 2-(2-oxobut-3-enoyloxy)ethanesulfonic acid

2-(2-oxobut-3-enoyloxy)ethanesulfonic acid (PubChem CID 22370936) has the molecular formula C6H8O6S and a molecular weight of 208.19 g/mol. Its IUPAC name is 2-(2-oxobut-3-enoyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-oxobut-3-enoyloxy)ethanesulfonic acid
PubChem CID22370936
Molecular FormulaC6H8O6S
Molecular Weight208.19 g/mol
Exact Mass208.00
IUPAC Name2-(2-oxobut-3-enoyloxy)ethanesulfonic acid
SMILESC=CC(=O)C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C6H8O6S/c1-2-5(7)6(8)12-3-4-13(9,10)11/h2H,1,3-4H2,(H,9,10,11)
InChIKeyNRNRGFBRWZXYJZ-UHFFFAOYSA-N
XLogP-0.83
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

lithium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173036299
magnesium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173327637
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
methyl prop-2-enoate;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;prop-2-enoic acid
CID 163742520
2-prop-2-enoylperoxyethanesulfonic acid
CID 22666724
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
4-prop-2-enoyloxybutane-1-sulfonic acid
CID 19833800
2-(2-hydroxyacetyl)oxyethanesulfonic acid
CID 148547139
CID 172829845
CID 172829845
5-prop-2-enoyloxypentane-1-sulfonic acid
CID 87566091
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;1-(prop-2-enoylamino)butane-1-sulfonic acid
CID 87135022

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxobut-3-enoyloxy)ethanesulfonic acid?
The IUPAC name of 2-(2-oxobut-3-enoyloxy)ethanesulfonic acid (CID 22370936) is 2-(2-oxobut-3-enoyloxy)ethanesulfonic acid.
What is the SMILES notation for 2-(2-oxobut-3-enoyloxy)ethanesulfonic acid?
The canonical SMILES for 2-(2-oxobut-3-enoyloxy)ethanesulfonic acid is C=CC(=O)C(=O)OCCS(=O)(=O)O.
What is the InChIKey of 2-(2-oxobut-3-enoyloxy)ethanesulfonic acid?
The InChIKey is NRNRGFBRWZXYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O6S/c1-2-5(7)6(8)12-3-4-13(9,10)11/h2H,1,3-4H2,(H,9,10,11).
What are the key properties of 2-(2-oxobut-3-enoyloxy)ethanesulfonic acid?
2-(2-oxobut-3-enoyloxy)ethanesulfonic acid has a molecular weight of 208.19 g/mol, XLogP of -0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxobut-3-enoyloxy)ethanesulfonic acid is sourced from PubChem (CID 22370936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).