(4-methylsulfonyl-3-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate

C15H12N4O7S2 — CID 59874235

IUPAC(4-methylsulfonyl-3-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate
SMILESCc1ccc2nnn(S(=O)Oc3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)c(=O)c2c1
InChIInChI=1S/C15H12N4O7S2/c1-9-3-5-12-11(7-9)15(20)18(17-16-12)27(23)26-10-4-6-14(28(2,24)25)13(8-10)19(21)22/h3-8H,1-2H3
InChIKeySYIIRRRRVQRECI-UHFFFAOYSA-N
MW424.42 g/mol
LogP0.92
Rot. Bonds5

About (4-methylsulfonyl-3-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate

(4-methylsulfonyl-3-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate (PubChem CID 59874235) has the molecular formula C15H12N4O7S2 and a molecular weight of 424.42 g/mol. Its IUPAC name is (4-methylsulfonyl-3-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate.

Molecular Properties

Compound Name(4-methylsulfonyl-3-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate
PubChem CID59874235
Molecular FormulaC15H12N4O7S2
Molecular Weight424.42 g/mol
Exact Mass424.01
IUPAC Name(4-methylsulfonyl-3-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate
SMILESCc1ccc2nnn(S(=O)Oc3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)c(=O)c2c1
InChIInChI=1S/C15H12N4O7S2/c1-9-3-5-12-11(7-9)15(20)18(17-16-12)27(23)26-10-4-6-14(28(2,24)25)13(8-10)19(21)22/h3-8H,1-2H3
InChIKeySYIIRRRRVQRECI-UHFFFAOYSA-N
XLogP0.92
TPSA151.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-methylsulfonyl-3-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate 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 (4-methylsulfonyl-3-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate?
The IUPAC name of (4-methylsulfonyl-3-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate (CID 59874235) is (4-methylsulfonyl-3-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate.
What is the SMILES notation for (4-methylsulfonyl-3-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate?
The canonical SMILES for (4-methylsulfonyl-3-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate is Cc1ccc2nnn(S(=O)Oc3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)c(=O)c2c1.
What is the InChIKey of (4-methylsulfonyl-3-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate?
The InChIKey is SYIIRRRRVQRECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O7S2/c1-9-3-5-12-11(7-9)15(20)18(17-16-12)27(23)26-10-4-6-14(28(2,24)25)13(8-10)19(21)22/h3-8H,1-2H3.
What are the key properties of (4-methylsulfonyl-3-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate?
(4-methylsulfonyl-3-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate has a molecular weight of 424.42 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonyl-3-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate is sourced from PubChem (CID 59874235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).