methyl 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonate

C7H7NO4S — CID 163510887

IUPACmethyl 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonate
SMILES[H]/N=C1\C=C(S(=O)(=O)OC)C=CC1=O
InChIInChI=1S/C7H7NO4S/c1-12-13(10,11)5-2-3-7(9)6(8)4-5/h2-4,8H,1H3/b8-6+
InChIKeyDCOXCQBCVVIQHE-SOFGYWHQSA-N
MW201.20 g/mol
LogP0.01
Rot. Bonds2

About methyl 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonate

methyl 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonate (PubChem CID 163510887) has the molecular formula C7H7NO4S and a molecular weight of 201.20 g/mol. Its IUPAC name is methyl 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonate.

Molecular Properties

Compound Namemethyl 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonate
PubChem CID163510887
Molecular FormulaC7H7NO4S
Molecular Weight201.20 g/mol
Exact Mass201.01
IUPAC Namemethyl 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonate
SMILES[H]/N=C1\C=C(S(=O)(=O)OC)C=CC1=O
InChIInChI=1S/C7H7NO4S/c1-12-13(10,11)5-2-3-7(9)6(8)4-5/h2-4,8H,1H3/b8-6+
InChIKeyDCOXCQBCVVIQHE-SOFGYWHQSA-N
XLogP0.01
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonate?
The IUPAC name of methyl 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonate (CID 163510887) is methyl 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonate.
What is the SMILES notation for methyl 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonate?
The canonical SMILES for methyl 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonate is [H]/N=C1\C=C(S(=O)(=O)OC)C=CC1=O.
What is the InChIKey of methyl 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonate?
The InChIKey is DCOXCQBCVVIQHE-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H7NO4S/c1-12-13(10,11)5-2-3-7(9)6(8)4-5/h2-4,8H,1H3/b8-6+.
What are the key properties of methyl 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonate?
methyl 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonate has a molecular weight of 201.20 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonate is sourced from PubChem (CID 163510887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).