4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one;sulfuric acid

C12H11NO6S — CID 139489157

IUPAC4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one;sulfuric acid
SMILESO=C1C=CC(=Nc2ccc(O)cc2)C=C1.O=S(=O)(O)O
InChIInChI=1S/C12H9NO2.H2O4S/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10;1-5(2,3)4/h1-8,14H;(H2,1,2,3,4)
InChIKeyNSJOFGZZHLDNJV-UHFFFAOYSA-N
MW297.29 g/mol
LogP1.51
Rot. Bonds1

About 4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one;sulfuric acid

4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one;sulfuric acid (PubChem CID 139489157) has the molecular formula C12H11NO6S and a molecular weight of 297.29 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one;sulfuric acid.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one;sulfuric acid
PubChem CID139489157
Molecular FormulaC12H11NO6S
Molecular Weight297.29 g/mol
Exact Mass297.03
IUPAC Name4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one;sulfuric acid
SMILESO=C1C=CC(=Nc2ccc(O)cc2)C=C1.O=S(=O)(O)O
InChIInChI=1S/C12H9NO2.H2O4S/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10;1-5(2,3)4/h1-8,14H;(H2,1,2,3,4)
InChIKeyNSJOFGZZHLDNJV-UHFFFAOYSA-N
XLogP1.51
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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 4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one;sulfuric acid?
The IUPAC name of 4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one;sulfuric acid (CID 139489157) is 4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one;sulfuric acid.
What is the SMILES notation for 4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one;sulfuric acid?
The canonical SMILES for 4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one;sulfuric acid is O=C1C=CC(=Nc2ccc(O)cc2)C=C1.O=S(=O)(O)O.
What is the InChIKey of 4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one;sulfuric acid?
The InChIKey is NSJOFGZZHLDNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2.H2O4S/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10;1-5(2,3)4/h1-8,14H;(H2,1,2,3,4).
What are the key properties of 4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one;sulfuric acid?
4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one;sulfuric acid has a molecular weight of 297.29 g/mol, XLogP of 1.51, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one;sulfuric acid is sourced from PubChem (CID 139489157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).