(4-oxobenzo[g][1,2,3]benzotriazin-3-yl) methanesulfonate

C12H9N3O4S — CID 163514708

IUPAC(4-oxobenzo[g][1,2,3]benzotriazin-3-yl) methanesulfonate
SMILESCS(=O)(=O)On1nnc2cc3ccccc3cc2c1=O
InChIInChI=1S/C12H9N3O4S/c1-20(17,18)19-15-12(16)10-6-8-4-2-3-5-9(8)7-11(10)13-14-15/h2-7H,1H3
InChIKeyDFRUFBAMXKZLBI-UHFFFAOYSA-N
MW291.29 g/mol
LogP0.33
Rot. Bonds2

About (4-oxobenzo[g][1,2,3]benzotriazin-3-yl) methanesulfonate

(4-oxobenzo[g][1,2,3]benzotriazin-3-yl) methanesulfonate (PubChem CID 163514708) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is (4-oxobenzo[g][1,2,3]benzotriazin-3-yl) methanesulfonate.

Molecular Properties

Compound Name(4-oxobenzo[g][1,2,3]benzotriazin-3-yl) methanesulfonate
PubChem CID163514708
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC Name(4-oxobenzo[g][1,2,3]benzotriazin-3-yl) methanesulfonate
SMILESCS(=O)(=O)On1nnc2cc3ccccc3cc2c1=O
InChIInChI=1S/C12H9N3O4S/c1-20(17,18)19-15-12(16)10-6-8-4-2-3-5-9(8)7-11(10)13-14-15/h2-7H,1H3
InChIKeyDFRUFBAMXKZLBI-UHFFFAOYSA-N
XLogP0.33
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-oxobenzo[g][1,2,3]benzotriazin-3-yl) methanesulfonate?
The IUPAC name of (4-oxobenzo[g][1,2,3]benzotriazin-3-yl) methanesulfonate (CID 163514708) is (4-oxobenzo[g][1,2,3]benzotriazin-3-yl) methanesulfonate.
What is the SMILES notation for (4-oxobenzo[g][1,2,3]benzotriazin-3-yl) methanesulfonate?
The canonical SMILES for (4-oxobenzo[g][1,2,3]benzotriazin-3-yl) methanesulfonate is CS(=O)(=O)On1nnc2cc3ccccc3cc2c1=O.
What is the InChIKey of (4-oxobenzo[g][1,2,3]benzotriazin-3-yl) methanesulfonate?
The InChIKey is DFRUFBAMXKZLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4S/c1-20(17,18)19-15-12(16)10-6-8-4-2-3-5-9(8)7-11(10)13-14-15/h2-7H,1H3.
What are the key properties of (4-oxobenzo[g][1,2,3]benzotriazin-3-yl) methanesulfonate?
(4-oxobenzo[g][1,2,3]benzotriazin-3-yl) methanesulfonate has a molecular weight of 291.29 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxobenzo[g][1,2,3]benzotriazin-3-yl) methanesulfonate is sourced from PubChem (CID 163514708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).