3-sulfonylcyclohexa-1,5-diene-1,4-dicarboxylic acid

C8H6O6S — CID 87168877

IUPAC3-sulfonylcyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESO=C(O)C1=CC(=S(=O)=O)C(C(=O)O)C=C1
InChIInChI=1S/C8H6O6S/c9-7(10)4-1-2-5(8(11)12)6(3-4)15(13)14/h1-3,5H,(H,9,10)(H,11,12)
InChIKeyPLULTHLYWPSCSX-UHFFFAOYSA-N
MW230.20 g/mol
LogP-0.68
Rot. Bonds2

About 3-sulfonylcyclohexa-1,5-diene-1,4-dicarboxylic acid

3-sulfonylcyclohexa-1,5-diene-1,4-dicarboxylic acid (PubChem CID 87168877) has the molecular formula C8H6O6S and a molecular weight of 230.20 g/mol. Its IUPAC name is 3-sulfonylcyclohexa-1,5-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name3-sulfonylcyclohexa-1,5-diene-1,4-dicarboxylic acid
PubChem CID87168877
Molecular FormulaC8H6O6S
Molecular Weight230.20 g/mol
Exact Mass229.99
IUPAC Name3-sulfonylcyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESO=C(O)C1=CC(=S(=O)=O)C(C(=O)O)C=C1
InChIInChI=1S/C8H6O6S/c9-7(10)4-1-2-5(8(11)12)6(3-4)15(13)14/h1-3,5H,(H,9,10)(H,11,12)
InChIKeyPLULTHLYWPSCSX-UHFFFAOYSA-N
XLogP-0.68
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.20
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfonylcyclohexa-1,5-diene-1,4-dicarboxylic acid?
The IUPAC name of 3-sulfonylcyclohexa-1,5-diene-1,4-dicarboxylic acid (CID 87168877) is 3-sulfonylcyclohexa-1,5-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 3-sulfonylcyclohexa-1,5-diene-1,4-dicarboxylic acid?
The canonical SMILES for 3-sulfonylcyclohexa-1,5-diene-1,4-dicarboxylic acid is O=C(O)C1=CC(=S(=O)=O)C(C(=O)O)C=C1.
What is the InChIKey of 3-sulfonylcyclohexa-1,5-diene-1,4-dicarboxylic acid?
The InChIKey is PLULTHLYWPSCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O6S/c9-7(10)4-1-2-5(8(11)12)6(3-4)15(13)14/h1-3,5H,(H,9,10)(H,11,12).
What are the key properties of 3-sulfonylcyclohexa-1,5-diene-1,4-dicarboxylic acid?
3-sulfonylcyclohexa-1,5-diene-1,4-dicarboxylic acid has a molecular weight of 230.20 g/mol, XLogP of -0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfonylcyclohexa-1,5-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 87168877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).