2-(tribromomethylsulfonyl)benzotriazole

C7H4Br3N3O2S — CID 23330690

IUPAC2-(tribromomethylsulfonyl)benzotriazole
SMILESO=S(=O)(n1nc2ccccc2n1)C(Br)(Br)Br
InChIInChI=1S/C7H4Br3N3O2S/c8-7(9,10)16(14,15)13-11-5-3-1-2-4-6(5)12-13/h1-4H
InChIKeyABPUZRMXOMDIEH-UHFFFAOYSA-N
MW433.91 g/mol
LogP2.41
Rot. Bonds1

About 2-(tribromomethylsulfonyl)benzotriazole

2-(tribromomethylsulfonyl)benzotriazole (PubChem CID 23330690) has the molecular formula C7H4Br3N3O2S and a molecular weight of 433.91 g/mol. Its IUPAC name is 2-(tribromomethylsulfonyl)benzotriazole.

Molecular Properties

Compound Name2-(tribromomethylsulfonyl)benzotriazole
PubChem CID23330690
Molecular FormulaC7H4Br3N3O2S
Molecular Weight433.91 g/mol
Exact Mass430.76
IUPAC Name2-(tribromomethylsulfonyl)benzotriazole
SMILESO=S(=O)(n1nc2ccccc2n1)C(Br)(Br)Br
InChIInChI=1S/C7H4Br3N3O2S/c8-7(9,10)16(14,15)13-11-5-3-1-2-4-6(5)12-13/h1-4H
InChIKeyABPUZRMXOMDIEH-UHFFFAOYSA-N
XLogP2.41
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.91
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(tribromomethylsulfonyl)benzotriazole?
The IUPAC name of 2-(tribromomethylsulfonyl)benzotriazole (CID 23330690) is 2-(tribromomethylsulfonyl)benzotriazole.
What is the SMILES notation for 2-(tribromomethylsulfonyl)benzotriazole?
The canonical SMILES for 2-(tribromomethylsulfonyl)benzotriazole is O=S(=O)(n1nc2ccccc2n1)C(Br)(Br)Br.
What is the InChIKey of 2-(tribromomethylsulfonyl)benzotriazole?
The InChIKey is ABPUZRMXOMDIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br3N3O2S/c8-7(9,10)16(14,15)13-11-5-3-1-2-4-6(5)12-13/h1-4H.
What are the key properties of 2-(tribromomethylsulfonyl)benzotriazole?
2-(tribromomethylsulfonyl)benzotriazole has a molecular weight of 433.91 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tribromomethylsulfonyl)benzotriazole is sourced from PubChem (CID 23330690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).