(1E)-buta-1,3-diene-1-sulfonic acid

C4H6O3S — CID 13348584

IUPAC(1E)-buta-1,3-diene-1-sulfonic acid
SMILESC=C/C=C/S(=O)(=O)O
InChIInChI=1S/C4H6O3S/c1-2-3-4-8(5,6)7/h2-4H,1H2,(H,5,6,7)/b4-3+
InChIKeyVFIDAWUXYIHEPH-ONEGZZNKSA-N
MW134.16 g/mol
LogP0.57
Rot. Bonds2

About (1E)-buta-1,3-diene-1-sulfonic acid

(1E)-buta-1,3-diene-1-sulfonic acid (PubChem CID 13348584) has the molecular formula C4H6O3S and a molecular weight of 134.16 g/mol. Its IUPAC name is (1E)-buta-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name(1E)-buta-1,3-diene-1-sulfonic acid
PubChem CID13348584
Molecular FormulaC4H6O3S
Molecular Weight134.16 g/mol
Exact Mass134.00
IUPAC Name(1E)-buta-1,3-diene-1-sulfonic acid
SMILESC=C/C=C/S(=O)(=O)O
InChIInChI=1S/C4H6O3S/c1-2-3-4-8(5,6)7/h2-4H,1H2,(H,5,6,7)/b4-3+
InChIKeyVFIDAWUXYIHEPH-ONEGZZNKSA-N
XLogP0.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.16
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-buta-1,3-diene-1-sulfonic acid?
The IUPAC name of (1E)-buta-1,3-diene-1-sulfonic acid (CID 13348584) is (1E)-buta-1,3-diene-1-sulfonic acid.
What is the SMILES notation for (1E)-buta-1,3-diene-1-sulfonic acid?
The canonical SMILES for (1E)-buta-1,3-diene-1-sulfonic acid is C=C/C=C/S(=O)(=O)O.
What is the InChIKey of (1E)-buta-1,3-diene-1-sulfonic acid?
The InChIKey is VFIDAWUXYIHEPH-ONEGZZNKSA-N. The full InChI is InChI=1S/C4H6O3S/c1-2-3-4-8(5,6)7/h2-4H,1H2,(H,5,6,7)/b4-3+.
What are the key properties of (1E)-buta-1,3-diene-1-sulfonic acid?
(1E)-buta-1,3-diene-1-sulfonic acid has a molecular weight of 134.16 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-buta-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 13348584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).