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

C10H10O5S — CID 87931555

IUPAC4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid
SMILESC=C(C)C(=O)C1=CC=C(S(=O)(=O)O)C(=O)C1
InChIInChI=1S/C10H10O5S/c1-6(2)10(12)7-3-4-9(8(11)5-7)16(13,14)15/h3-4H,1,5H2,2H3,(H,13,14,15)
InChIKeyBOBXMGQUIIIVED-UHFFFAOYSA-N
MW242.25 g/mol
LogP0.80
Rot. Bonds3

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

4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 87931555) has the molecular formula C10H10O5S and a molecular weight of 242.25 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid
PubChem CID87931555
Molecular FormulaC10H10O5S
Molecular Weight242.25 g/mol
Exact Mass242.02
IUPAC Name4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid
SMILESC=C(C)C(=O)C1=CC=C(S(=O)(=O)O)C(=O)C1
InChIInChI=1S/C10H10O5S/c1-6(2)10(12)7-3-4-9(8(11)5-7)16(13,14)15/h3-4H,1,5H2,2H3,(H,13,14,15)
InChIKeyBOBXMGQUIIIVED-UHFFFAOYSA-N
XLogP0.80
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid (CID 87931555) is 4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid is C=C(C)C(=O)C1=CC=C(S(=O)(=O)O)C(=O)C1.
What is the InChIKey of 4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is BOBXMGQUIIIVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5S/c1-6(2)10(12)7-3-4-9(8(11)5-7)16(13,14)15/h3-4H,1,5H2,2H3,(H,13,14,15).
What are the key properties of 4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid?
4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 242.25 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 87931555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).