(E)-3-oxobut-1-ene-1-sulfonic acid

C4H6O4S — CID 23464061

IUPAC(E)-3-oxobut-1-ene-1-sulfonic acid
SMILESCC(=O)/C=C/S(=O)(=O)O
InChIInChI=1S/C4H6O4S/c1-4(5)2-3-9(6,7)8/h2-3H,1H3,(H,6,7,8)/b3-2+
InChIKeyBIKHZDZSLYBCKR-NSCUHMNNSA-N
MW150.15 g/mol
LogP-0.02
Rot. Bonds2

About (E)-3-oxobut-1-ene-1-sulfonic acid

(E)-3-oxobut-1-ene-1-sulfonic acid (PubChem CID 23464061) has the molecular formula C4H6O4S and a molecular weight of 150.15 g/mol. Its IUPAC name is (E)-3-oxobut-1-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-3-oxobut-1-ene-1-sulfonic acid
PubChem CID23464061
Molecular FormulaC4H6O4S
Molecular Weight150.15 g/mol
Exact Mass150.00
IUPAC Name(E)-3-oxobut-1-ene-1-sulfonic acid
SMILESCC(=O)/C=C/S(=O)(=O)O
InChIInChI=1S/C4H6O4S/c1-4(5)2-3-9(6,7)8/h2-3H,1H3,(H,6,7,8)/b3-2+
InChIKeyBIKHZDZSLYBCKR-NSCUHMNNSA-N
XLogP-0.02
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.15
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-hex-3-ene-2,5-dione
CID 5363639
(Z)-prop-1-ene-1-sulfonic acid
CID 59687204
3-oxo-3-propoxyprop-1-ene-1-sulfonic acid
CID 54108023
calcium;sulfuric acid;diacetate
CID 173099353
(3E,5Z,7E)-deca-3,5,7-triene-2,9-dione
CID 10749538
pent-3-en-2-one
CID 12248
ethenesulfonic acid;2-methylbuta-1,3-diene
CID 162209988
acetic acid;sulfuric acid
CID 172861121
acetic acid;sulfuric acid
CID 157312003
acetic acid;sulfuric acid
CID 158118264
CID 59544138
CID 59544138
(Z)-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid
CID 158960981

Frequently Asked Questions

What is the IUPAC name of (E)-3-oxobut-1-ene-1-sulfonic acid?
The IUPAC name of (E)-3-oxobut-1-ene-1-sulfonic acid (CID 23464061) is (E)-3-oxobut-1-ene-1-sulfonic acid.
What is the SMILES notation for (E)-3-oxobut-1-ene-1-sulfonic acid?
The canonical SMILES for (E)-3-oxobut-1-ene-1-sulfonic acid is CC(=O)/C=C/S(=O)(=O)O.
What is the InChIKey of (E)-3-oxobut-1-ene-1-sulfonic acid?
The InChIKey is BIKHZDZSLYBCKR-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H6O4S/c1-4(5)2-3-9(6,7)8/h2-3H,1H3,(H,6,7,8)/b3-2+.
What are the key properties of (E)-3-oxobut-1-ene-1-sulfonic acid?
(E)-3-oxobut-1-ene-1-sulfonic acid has a molecular weight of 150.15 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-oxobut-1-ene-1-sulfonic acid is sourced from PubChem (CID 23464061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).