6-oxocyclohexa-2,4-diene-1-sulfonic acid;trihydrate

C6H12O7S — CID 141191996

IUPAC6-oxocyclohexa-2,4-diene-1-sulfonic acid;trihydrate
SMILESO.O.O.O=C1C=CC=CC1S(=O)(=O)O
InChIInChI=1S/C6H6O4S.3H2O/c7-5-3-1-2-4-6(5)11(8,9)10;;;/h1-4,6H,(H,8,9,10);3*1H2
InChIKeyZQSNORBASXLQBW-UHFFFAOYSA-N
MW228.22 g/mol
LogP-2.54
Rot. Bonds1

About 6-oxocyclohexa-2,4-diene-1-sulfonic acid;trihydrate

6-oxocyclohexa-2,4-diene-1-sulfonic acid;trihydrate (PubChem CID 141191996) has the molecular formula C6H12O7S and a molecular weight of 228.22 g/mol. Its IUPAC name is 6-oxocyclohexa-2,4-diene-1-sulfonic acid;trihydrate.

Molecular Properties

Compound Name6-oxocyclohexa-2,4-diene-1-sulfonic acid;trihydrate
PubChem CID141191996
Molecular FormulaC6H12O7S
Molecular Weight228.22 g/mol
Exact Mass228.03
IUPAC Name6-oxocyclohexa-2,4-diene-1-sulfonic acid;trihydrate
SMILESO.O.O.O=C1C=CC=CC1S(=O)(=O)O
InChIInChI=1S/C6H6O4S.3H2O/c7-5-3-1-2-4-6(5)11(8,9)10;;;/h1-4,6H,(H,8,9,10);3*1H2
InChIKeyZQSNORBASXLQBW-UHFFFAOYSA-N
XLogP-2.54
TPSA165.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 5-2.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-oxocyclohexa-2,4-diene-1-sulfonic acid;trihydrate?
The IUPAC name of 6-oxocyclohexa-2,4-diene-1-sulfonic acid;trihydrate (CID 141191996) is 6-oxocyclohexa-2,4-diene-1-sulfonic acid;trihydrate.
What is the SMILES notation for 6-oxocyclohexa-2,4-diene-1-sulfonic acid;trihydrate?
The canonical SMILES for 6-oxocyclohexa-2,4-diene-1-sulfonic acid;trihydrate is O.O.O.O=C1C=CC=CC1S(=O)(=O)O.
What is the InChIKey of 6-oxocyclohexa-2,4-diene-1-sulfonic acid;trihydrate?
The InChIKey is ZQSNORBASXLQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S.3H2O/c7-5-3-1-2-4-6(5)11(8,9)10;;;/h1-4,6H,(H,8,9,10);3*1H2.
What are the key properties of 6-oxocyclohexa-2,4-diene-1-sulfonic acid;trihydrate?
6-oxocyclohexa-2,4-diene-1-sulfonic acid;trihydrate has a molecular weight of 228.22 g/mol, XLogP of -2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxocyclohexa-2,4-diene-1-sulfonic acid;trihydrate is sourced from PubChem (CID 141191996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).