cyclohexa-2,5-diene-1,4-dione;phenanthrene-1,2-disulfonic acid

C20H14O8S2 — CID 87630571

IUPACcyclohexa-2,5-diene-1,4-dione;phenanthrene-1,2-disulfonic acid
SMILESO=C1C=CC(=O)C=C1.O=S(=O)(O)c1ccc2c(ccc3ccccc32)c1S(=O)(=O)O
InChIInChI=1S/C14H10O6S2.C6H4O2/c15-21(16,17)13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)22(18,19)20;7-5-1-2-6(8)4-3-5/h1-8H,(H,15,16,17)(H,18,19,20);1-4H
InChIKeyREPJXAYPJJDIAN-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.74
Rot. Bonds2

About cyclohexa-2,5-diene-1,4-dione;phenanthrene-1,2-disulfonic acid

cyclohexa-2,5-diene-1,4-dione;phenanthrene-1,2-disulfonic acid (PubChem CID 87630571) has the molecular formula C20H14O8S2 and a molecular weight of 446.46 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;phenanthrene-1,2-disulfonic acid.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;phenanthrene-1,2-disulfonic acid
PubChem CID87630571
Molecular FormulaC20H14O8S2
Molecular Weight446.46 g/mol
Exact Mass446.01
IUPAC Namecyclohexa-2,5-diene-1,4-dione;phenanthrene-1,2-disulfonic acid
SMILESO=C1C=CC(=O)C=C1.O=S(=O)(O)c1ccc2c(ccc3ccccc32)c1S(=O)(=O)O
InChIInChI=1S/C14H10O6S2.C6H4O2/c15-21(16,17)13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)22(18,19)20;7-5-1-2-6(8)4-3-5/h1-8H,(H,15,16,17)(H,18,19,20);1-4H
InChIKeyREPJXAYPJJDIAN-UHFFFAOYSA-N
XLogP2.74
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze cyclohexa-2,5-diene-1,4-dione;phenanthrene-1,2-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-dione;phenanthrene-1,2-disulfonic acid?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;phenanthrene-1,2-disulfonic acid (CID 87630571) is cyclohexa-2,5-diene-1,4-dione;phenanthrene-1,2-disulfonic acid.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;phenanthrene-1,2-disulfonic acid?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;phenanthrene-1,2-disulfonic acid is O=C1C=CC(=O)C=C1.O=S(=O)(O)c1ccc2c(ccc3ccccc32)c1S(=O)(=O)O.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;phenanthrene-1,2-disulfonic acid?
The InChIKey is REPJXAYPJJDIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O6S2.C6H4O2/c15-21(16,17)13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)22(18,19)20;7-5-1-2-6(8)4-3-5/h1-8H,(H,15,16,17)(H,18,19,20);1-4H.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;phenanthrene-1,2-disulfonic acid?
cyclohexa-2,5-diene-1,4-dione;phenanthrene-1,2-disulfonic acid has a molecular weight of 446.46 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;phenanthrene-1,2-disulfonic acid is sourced from PubChem (CID 87630571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).