3-imino-4-oxocyclohexa-1,5-diene-1-sulfonic acid

C6H5NO4S — CID 166725033

IUPAC3-imino-4-oxocyclohexa-1,5-diene-1-sulfonic acid
SMILES[H]/N=C1\C=C(S(=O)(=O)O)C=CC1=O
InChIInChI=1S/C6H5NO4S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3,7H,(H,9,10,11)/b7-5+
InChIKeyARCRBTBROSJFTG-FNORWQNLSA-N
MW187.18 g/mol
LogP-0.08
Rot. Bonds1

About 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonic acid

3-imino-4-oxocyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 166725033) has the molecular formula C6H5NO4S and a molecular weight of 187.18 g/mol. Its IUPAC name is 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name3-imino-4-oxocyclohexa-1,5-diene-1-sulfonic acid
PubChem CID166725033
Molecular FormulaC6H5NO4S
Molecular Weight187.18 g/mol
Exact Mass186.99
IUPAC Name3-imino-4-oxocyclohexa-1,5-diene-1-sulfonic acid
SMILES[H]/N=C1\C=C(S(=O)(=O)O)C=CC1=O
InChIInChI=1S/C6H5NO4S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3,7H,(H,9,10,11)/b7-5+
InChIKeyARCRBTBROSJFTG-FNORWQNLSA-N
XLogP-0.08
TPSA95.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.18
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_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 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonic acid (CID 166725033) is 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonic acid is [H]/N=C1\C=C(S(=O)(=O)O)C=CC1=O.
What is the InChIKey of 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is ARCRBTBROSJFTG-FNORWQNLSA-N. The full InChI is InChI=1S/C6H5NO4S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3,7H,(H,9,10,11)/b7-5+.
What are the key properties of 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonic acid?
3-imino-4-oxocyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 187.18 g/mol, XLogP of -0.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 166725033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).