7-oxobenzo[b][1,10]phenanthroline-12-sulfonic acid

C16H10N2O4S — CID 102277297

IUPAC7-oxobenzo[b][1,10]phenanthroline-12-sulfonic acid
SMILESO=c1c2ccccc2n(S(=O)(=O)O)c2c1ccc1cccnc12
InChIInChI=1S/C16H10N2O4S/c19-16-11-5-1-2-6-13(11)18(23(20,21)22)15-12(16)8-7-10-4-3-9-17-14(10)15/h1-9H,(H,20,21,22)
InChIKeyHIHQQYDTTPRPHG-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.35
Rot. Bonds1

About 7-oxobenzo[b][1,10]phenanthroline-12-sulfonic acid

7-oxobenzo[b][1,10]phenanthroline-12-sulfonic acid (PubChem CID 102277297) has the molecular formula C16H10N2O4S and a molecular weight of 326.33 g/mol. Its IUPAC name is 7-oxobenzo[b][1,10]phenanthroline-12-sulfonic acid.

Molecular Properties

Compound Name7-oxobenzo[b][1,10]phenanthroline-12-sulfonic acid
PubChem CID102277297
Molecular FormulaC16H10N2O4S
Molecular Weight326.33 g/mol
Exact Mass326.04
IUPAC Name7-oxobenzo[b][1,10]phenanthroline-12-sulfonic acid
SMILESO=c1c2ccccc2n(S(=O)(=O)O)c2c1ccc1cccnc12
InChIInChI=1S/C16H10N2O4S/c19-16-11-5-1-2-6-13(11)18(23(20,21)22)15-12(16)8-7-10-4-3-9-17-14(10)15/h1-9H,(H,20,21,22)
InChIKeyHIHQQYDTTPRPHG-UHFFFAOYSA-N
XLogP2.35
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 7-oxobenzo[b][1,10]phenanthroline-12-sulfonic acid?
The IUPAC name of 7-oxobenzo[b][1,10]phenanthroline-12-sulfonic acid (CID 102277297) is 7-oxobenzo[b][1,10]phenanthroline-12-sulfonic acid.
What is the SMILES notation for 7-oxobenzo[b][1,10]phenanthroline-12-sulfonic acid?
The canonical SMILES for 7-oxobenzo[b][1,10]phenanthroline-12-sulfonic acid is O=c1c2ccccc2n(S(=O)(=O)O)c2c1ccc1cccnc12.
What is the InChIKey of 7-oxobenzo[b][1,10]phenanthroline-12-sulfonic acid?
The InChIKey is HIHQQYDTTPRPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4S/c19-16-11-5-1-2-6-13(11)18(23(20,21)22)15-12(16)8-7-10-4-3-9-17-14(10)15/h1-9H,(H,20,21,22).
What are the key properties of 7-oxobenzo[b][1,10]phenanthroline-12-sulfonic acid?
7-oxobenzo[b][1,10]phenanthroline-12-sulfonic acid has a molecular weight of 326.33 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxobenzo[b][1,10]phenanthroline-12-sulfonic acid is sourced from PubChem (CID 102277297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).