(3-methyl-2-oxobut-3-enyl) hydrogen sulfate

C5H8O5S — CID 19888767

IUPAC(3-methyl-2-oxobut-3-enyl) hydrogen sulfate
SMILESC=C(C)C(=O)COS(=O)(=O)O
InChIInChI=1S/C5H8O5S/c1-4(2)5(6)3-10-11(7,8)9/h1,3H2,2H3,(H,7,8,9)
InChIKeyDJEYGBFEBRLBMP-UHFFFAOYSA-N
MW180.18 g/mol
LogP-0.05
Rot. Bonds4

About (3-methyl-2-oxobut-3-enyl) hydrogen sulfate

(3-methyl-2-oxobut-3-enyl) hydrogen sulfate (PubChem CID 19888767) has the molecular formula C5H8O5S and a molecular weight of 180.18 g/mol. Its IUPAC name is (3-methyl-2-oxobut-3-enyl) hydrogen sulfate.

Molecular Properties

Compound Name(3-methyl-2-oxobut-3-enyl) hydrogen sulfate
PubChem CID19888767
Molecular FormulaC5H8O5S
Molecular Weight180.18 g/mol
Exact Mass180.01
IUPAC Name(3-methyl-2-oxobut-3-enyl) hydrogen sulfate
SMILESC=C(C)C(=O)COS(=O)(=O)O
InChIInChI=1S/C5H8O5S/c1-4(2)5(6)3-10-11(7,8)9/h1,3H2,2H3,(H,7,8,9)
InChIKeyDJEYGBFEBRLBMP-UHFFFAOYSA-N
XLogP-0.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-methyl-2-oxobut-3-enyl) hydrogen sulfate 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

azane;ethyl hydrogen sulfate;2-methylprop-2-enoic acid
CID 174841515
disodium bis(2-sulfooxyacetate)
CID 173459590
methane;1-methoxy-3-methylbut-3-en-2-one
CID 159886470
CID 87705635
CID 87705635
2-(dimethylamino)ethyl hydrogen sulfate;2-methylprop-2-enoic acid
CID 158681653
5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 19862030
acetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate
CID 173464262
ethyl sulfate;2-methylprop-2-enoate;bis(trimethylazanium)
CID 139795238
hydrogen sulfate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 53470662
ethyl hydrogen sulfate
CID 6004
ethyl hydrogen sulfate;sulfur dioxide
CID 87878952
2-(prop-2-enylcarbamoyl)prop-2-enyl hydrogen sulfate
CID 87188026

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-oxobut-3-enyl) hydrogen sulfate?
The IUPAC name of (3-methyl-2-oxobut-3-enyl) hydrogen sulfate (CID 19888767) is (3-methyl-2-oxobut-3-enyl) hydrogen sulfate.
What is the SMILES notation for (3-methyl-2-oxobut-3-enyl) hydrogen sulfate?
The canonical SMILES for (3-methyl-2-oxobut-3-enyl) hydrogen sulfate is C=C(C)C(=O)COS(=O)(=O)O.
What is the InChIKey of (3-methyl-2-oxobut-3-enyl) hydrogen sulfate?
The InChIKey is DJEYGBFEBRLBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O5S/c1-4(2)5(6)3-10-11(7,8)9/h1,3H2,2H3,(H,7,8,9).
What are the key properties of (3-methyl-2-oxobut-3-enyl) hydrogen sulfate?
(3-methyl-2-oxobut-3-enyl) hydrogen sulfate has a molecular weight of 180.18 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxobut-3-enyl) hydrogen sulfate is sourced from PubChem (CID 19888767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).