(Z)-4-hydroxy-2-methylbut-2-ene-1-sulfonic acid

C5H10O4S — CID 12688093

IUPAC(Z)-4-hydroxy-2-methylbut-2-ene-1-sulfonic acid
SMILESC/C(=C/CO)CS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-5(2-3-6)4-10(7,8)9/h2,6H,3-4H2,1H3,(H,7,8,9)/b5-2-
InChIKeyLCWIXLFRXRXFID-DJWKRKHSSA-N
MW166.20 g/mol
LogP-0.19
Rot. Bonds3

About (Z)-4-hydroxy-2-methylbut-2-ene-1-sulfonic acid

(Z)-4-hydroxy-2-methylbut-2-ene-1-sulfonic acid (PubChem CID 12688093) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is (Z)-4-hydroxy-2-methylbut-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name(Z)-4-hydroxy-2-methylbut-2-ene-1-sulfonic acid
PubChem CID12688093
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name(Z)-4-hydroxy-2-methylbut-2-ene-1-sulfonic acid
SMILESC/C(=C/CO)CS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-5(2-3-6)4-10(7,8)9/h2,6H,3-4H2,1H3,(H,7,8,9)/b5-2-
InChIKeyLCWIXLFRXRXFID-DJWKRKHSSA-N
XLogP-0.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-2-methylbut-2-ene-1-sulfonic acid?
The IUPAC name of (Z)-4-hydroxy-2-methylbut-2-ene-1-sulfonic acid (CID 12688093) is (Z)-4-hydroxy-2-methylbut-2-ene-1-sulfonic acid.
What is the SMILES notation for (Z)-4-hydroxy-2-methylbut-2-ene-1-sulfonic acid?
The canonical SMILES for (Z)-4-hydroxy-2-methylbut-2-ene-1-sulfonic acid is C/C(=C/CO)CS(=O)(=O)O.
What is the InChIKey of (Z)-4-hydroxy-2-methylbut-2-ene-1-sulfonic acid?
The InChIKey is LCWIXLFRXRXFID-DJWKRKHSSA-N. The full InChI is InChI=1S/C5H10O4S/c1-5(2-3-6)4-10(7,8)9/h2,6H,3-4H2,1H3,(H,7,8,9)/b5-2-.
What are the key properties of (Z)-4-hydroxy-2-methylbut-2-ene-1-sulfonic acid?
(Z)-4-hydroxy-2-methylbut-2-ene-1-sulfonic acid has a molecular weight of 166.20 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-2-methylbut-2-ene-1-sulfonic acid is sourced from PubChem (CID 12688093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).