1,4-dihydroxybut-2-ene-2-sulfonic acid

C4H8O5S — CID 3034793

IUPAC1,4-dihydroxybut-2-ene-2-sulfonic acid
SMILESO=S(=O)(O)C(=CCO)CO
InChIInChI=1S/C4H8O5S/c5-2-1-4(3-6)10(7,8)9/h1,5-6H,2-3H2,(H,7,8,9)
InChIKeyKOGFAKZDUZPOHG-UHFFFAOYSA-N
MW168.17 g/mol
LogP-1.26
Rot. Bonds3

About 1,4-dihydroxybut-2-ene-2-sulfonic acid

1,4-dihydroxybut-2-ene-2-sulfonic acid (PubChem CID 3034793) has the molecular formula C4H8O5S and a molecular weight of 168.17 g/mol. Its IUPAC name is 1,4-dihydroxybut-2-ene-2-sulfonic acid.

Molecular Properties

Compound Name1,4-dihydroxybut-2-ene-2-sulfonic acid
PubChem CID3034793
Molecular FormulaC4H8O5S
Molecular Weight168.17 g/mol
Exact Mass168.01
IUPAC Name1,4-dihydroxybut-2-ene-2-sulfonic acid
SMILESO=S(=O)(O)C(=CCO)CO
InChIInChI=1S/C4H8O5S/c5-2-1-4(3-6)10(7,8)9/h1,5-6H,2-3H2,(H,7,8,9)
InChIKeyKOGFAKZDUZPOHG-UHFFFAOYSA-N
XLogP-1.26
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxybut-2-ene-2-sulfonic acid?
The IUPAC name of 1,4-dihydroxybut-2-ene-2-sulfonic acid (CID 3034793) is 1,4-dihydroxybut-2-ene-2-sulfonic acid.
What is the SMILES notation for 1,4-dihydroxybut-2-ene-2-sulfonic acid?
The canonical SMILES for 1,4-dihydroxybut-2-ene-2-sulfonic acid is O=S(=O)(O)C(=CCO)CO.
What is the InChIKey of 1,4-dihydroxybut-2-ene-2-sulfonic acid?
The InChIKey is KOGFAKZDUZPOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O5S/c5-2-1-4(3-6)10(7,8)9/h1,5-6H,2-3H2,(H,7,8,9).
What are the key properties of 1,4-dihydroxybut-2-ene-2-sulfonic acid?
1,4-dihydroxybut-2-ene-2-sulfonic acid has a molecular weight of 168.17 g/mol, XLogP of -1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxybut-2-ene-2-sulfonic acid is sourced from PubChem (CID 3034793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).