4-oxo-7H-benzo[a]phenazine-2-sulfonic acid

C16H10N2O4S — CID 154100458

IUPAC4-oxo-7H-benzo[a]phenazine-2-sulfonic acid
SMILESO=c1cc(S(=O)(=O)O)cc2c1ccc1[nH]c3ccccc3nc12
InChIInChI=1S/C16H10N2O4S/c19-15-8-9(23(20,21)22)7-11-10(15)5-6-14-16(11)18-13-4-2-1-3-12(13)17-14/h1-8,17H,(H,20,21,22)
InChIKeyMGXQSMZHFBJNIM-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.48
Rot. Bonds1

About 4-oxo-7H-benzo[a]phenazine-2-sulfonic acid

4-oxo-7H-benzo[a]phenazine-2-sulfonic acid (PubChem CID 154100458) has the molecular formula C16H10N2O4S and a molecular weight of 326.33 g/mol. Its IUPAC name is 4-oxo-7H-benzo[a]phenazine-2-sulfonic acid.

Molecular Properties

Compound Name4-oxo-7H-benzo[a]phenazine-2-sulfonic acid
PubChem CID154100458
Molecular FormulaC16H10N2O4S
Molecular Weight326.33 g/mol
Exact Mass326.04
IUPAC Name4-oxo-7H-benzo[a]phenazine-2-sulfonic acid
SMILESO=c1cc(S(=O)(=O)O)cc2c1ccc1[nH]c3ccccc3nc12
InChIInChI=1S/C16H10N2O4S/c19-15-8-9(23(20,21)22)7-11-10(15)5-6-14-16(11)18-13-4-2-1-3-12(13)17-14/h1-8,17H,(H,20,21,22)
InChIKeyMGXQSMZHFBJNIM-UHFFFAOYSA-N
XLogP2.48
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

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37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 4-oxo-7H-benzo[a]phenazine-2-sulfonic acid?
The IUPAC name of 4-oxo-7H-benzo[a]phenazine-2-sulfonic acid (CID 154100458) is 4-oxo-7H-benzo[a]phenazine-2-sulfonic acid.
What is the SMILES notation for 4-oxo-7H-benzo[a]phenazine-2-sulfonic acid?
The canonical SMILES for 4-oxo-7H-benzo[a]phenazine-2-sulfonic acid is O=c1cc(S(=O)(=O)O)cc2c1ccc1[nH]c3ccccc3nc12.
What is the InChIKey of 4-oxo-7H-benzo[a]phenazine-2-sulfonic acid?
The InChIKey is MGXQSMZHFBJNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4S/c19-15-8-9(23(20,21)22)7-11-10(15)5-6-14-16(11)18-13-4-2-1-3-12(13)17-14/h1-8,17H,(H,20,21,22).
What are the key properties of 4-oxo-7H-benzo[a]phenazine-2-sulfonic acid?
4-oxo-7H-benzo[a]phenazine-2-sulfonic acid has a molecular weight of 326.33 g/mol, XLogP of 2.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-7H-benzo[a]phenazine-2-sulfonic acid is sourced from PubChem (CID 154100458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).