1-(4-nitrophenyl)sulfonylbenzotriazole

C12H8N4O4S — CID 578882

IUPAC1-(4-nitrophenyl)sulfonylbenzotriazole
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C12H8N4O4S/c17-16(18)9-5-7-10(8-6-9)21(19,20)15-12-4-2-1-3-11(12)13-14-15/h1-8H
InChIKeyCQEBAFULZBZGMU-UHFFFAOYSA-N
MW304.29 g/mol
LogP1.58
Rot. Bonds3

About 1-(4-nitrophenyl)sulfonylbenzotriazole

1-(4-nitrophenyl)sulfonylbenzotriazole (PubChem CID 578882) has the molecular formula C12H8N4O4S and a molecular weight of 304.29 g/mol. Its IUPAC name is 1-(4-nitrophenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(4-nitrophenyl)sulfonylbenzotriazole
PubChem CID578882
Molecular FormulaC12H8N4O4S
Molecular Weight304.29 g/mol
Exact Mass304.03
IUPAC Name1-(4-nitrophenyl)sulfonylbenzotriazole
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C12H8N4O4S/c17-16(18)9-5-7-10(8-6-9)21(19,20)15-12-4-2-1-3-11(12)13-14-15/h1-8H
InChIKeyCQEBAFULZBZGMU-UHFFFAOYSA-N
XLogP1.58
TPSA107.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(4-nitrophenyl)sulfonylbenzotriazole (CID 578882) is 1-(4-nitrophenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(4-nitrophenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(4-nitrophenyl)sulfonylbenzotriazole is O=[N+]([O-])c1ccc(S(=O)(=O)n2nnc3ccccc32)cc1.
What is the InChIKey of 1-(4-nitrophenyl)sulfonylbenzotriazole?
The InChIKey is CQEBAFULZBZGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4S/c17-16(18)9-5-7-10(8-6-9)21(19,20)15-12-4-2-1-3-11(12)13-14-15/h1-8H.
What are the key properties of 1-(4-nitrophenyl)sulfonylbenzotriazole?
1-(4-nitrophenyl)sulfonylbenzotriazole has a molecular weight of 304.29 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)sulfonylbenzotriazole is sourced from PubChem (CID 578882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).