4-(2-methylprop-2-enyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid

C10H12O4S — CID 21263555

IUPAC4-(2-methylprop-2-enyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid
SMILESC=C(C)CC1=CC=C(S(=O)(=O)O)C(=O)C1
InChIInChI=1S/C10H12O4S/c1-7(2)5-8-3-4-10(9(11)6-8)15(12,13)14/h3-4H,1,5-6H2,2H3,(H,12,13,14)
InChIKeyYGWMFHUHGNHEAI-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.62
Rot. Bonds3

About 4-(2-methylprop-2-enyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid

4-(2-methylprop-2-enyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 21263555) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 4-(2-methylprop-2-enyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-methylprop-2-enyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid
PubChem CID21263555
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name4-(2-methylprop-2-enyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid
SMILESC=C(C)CC1=CC=C(S(=O)(=O)O)C(=O)C1
InChIInChI=1S/C10H12O4S/c1-7(2)5-8-3-4-10(9(11)6-8)15(12,13)14/h3-4H,1,5-6H2,2H3,(H,12,13,14)
InChIKeyYGWMFHUHGNHEAI-UHFFFAOYSA-N
XLogP1.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
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 4-(2-methylprop-2-enyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 4-(2-methylprop-2-enyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid (CID 21263555) is 4-(2-methylprop-2-enyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 4-(2-methylprop-2-enyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 4-(2-methylprop-2-enyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid is C=C(C)CC1=CC=C(S(=O)(=O)O)C(=O)C1.
What is the InChIKey of 4-(2-methylprop-2-enyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is YGWMFHUHGNHEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-7(2)5-8-3-4-10(9(11)6-8)15(12,13)14/h3-4H,1,5-6H2,2H3,(H,12,13,14).
What are the key properties of 4-(2-methylprop-2-enyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid?
4-(2-methylprop-2-enyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 228.27 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 21263555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).