benzo[a]phenazine-4,11-disulfonic acid

C16H10N2O6S2 — CID 23464453

IUPACbenzo[a]phenazine-4,11-disulfonic acid
SMILESO=S(=O)(O)c1cccc2c1ccc1nc3cccc(S(=O)(=O)O)c3nc12
InChIInChI=1S/C16H10N2O6S2/c19-25(20,21)13-5-1-3-10-9(13)7-8-12-15(10)18-16-11(17-12)4-2-6-14(16)26(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)
InChIKeyOQMSHSYRMZUTAX-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.43
Rot. Bonds2

About benzo[a]phenazine-4,11-disulfonic acid

benzo[a]phenazine-4,11-disulfonic acid (PubChem CID 23464453) has the molecular formula C16H10N2O6S2 and a molecular weight of 390.40 g/mol. Its IUPAC name is benzo[a]phenazine-4,11-disulfonic acid.

Molecular Properties

Compound Namebenzo[a]phenazine-4,11-disulfonic acid
PubChem CID23464453
Molecular FormulaC16H10N2O6S2
Molecular Weight390.40 g/mol
Exact Mass390.00
IUPAC Namebenzo[a]phenazine-4,11-disulfonic acid
SMILESO=S(=O)(O)c1cccc2c1ccc1nc3cccc(S(=O)(=O)O)c3nc12
InChIInChI=1S/C16H10N2O6S2/c19-25(20,21)13-5-1-3-10-9(13)7-8-12-15(10)18-16-11(17-12)4-2-6-14(16)26(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)
InChIKeyOQMSHSYRMZUTAX-UHFFFAOYSA-N
XLogP2.43
TPSA134.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzo[a]phenazine-4,11-disulfonic acid?
The IUPAC name of benzo[a]phenazine-4,11-disulfonic acid (CID 23464453) is benzo[a]phenazine-4,11-disulfonic acid.
What is the SMILES notation for benzo[a]phenazine-4,11-disulfonic acid?
The canonical SMILES for benzo[a]phenazine-4,11-disulfonic acid is O=S(=O)(O)c1cccc2c1ccc1nc3cccc(S(=O)(=O)O)c3nc12.
What is the InChIKey of benzo[a]phenazine-4,11-disulfonic acid?
The InChIKey is OQMSHSYRMZUTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O6S2/c19-25(20,21)13-5-1-3-10-9(13)7-8-12-15(10)18-16-11(17-12)4-2-6-14(16)26(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24).
What are the key properties of benzo[a]phenazine-4,11-disulfonic acid?
benzo[a]phenazine-4,11-disulfonic acid has a molecular weight of 390.40 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]phenazine-4,11-disulfonic acid is sourced from PubChem (CID 23464453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).