1-(2,3,4-trichlorophenyl)sulfonylbenzotriazole

C12H6Cl3N3O2S — CID 1254656

IUPAC1-(2,3,4-trichlorophenyl)sulfonylbenzotriazole
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1Cl)n1nnc2ccccc21
InChIInChI=1S/C12H6Cl3N3O2S/c13-7-5-6-10(12(15)11(7)14)21(19,20)18-9-4-2-1-3-8(9)16-17-18/h1-6H
InChIKeyNDUPJUJSLQFXMC-UHFFFAOYSA-N
MW362.63 g/mol
LogP3.63
Rot. Bonds2

About 1-(2,3,4-trichlorophenyl)sulfonylbenzotriazole

1-(2,3,4-trichlorophenyl)sulfonylbenzotriazole (PubChem CID 1254656) has the molecular formula C12H6Cl3N3O2S and a molecular weight of 362.63 g/mol. Its IUPAC name is 1-(2,3,4-trichlorophenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(2,3,4-trichlorophenyl)sulfonylbenzotriazole
PubChem CID1254656
Molecular FormulaC12H6Cl3N3O2S
Molecular Weight362.63 g/mol
Exact Mass360.92
IUPAC Name1-(2,3,4-trichlorophenyl)sulfonylbenzotriazole
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1Cl)n1nnc2ccccc21
InChIInChI=1S/C12H6Cl3N3O2S/c13-7-5-6-10(12(15)11(7)14)21(19,20)18-9-4-2-1-3-8(9)16-17-18/h1-6H
InChIKeyNDUPJUJSLQFXMC-UHFFFAOYSA-N
XLogP3.63
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.63
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4,5-dichloro-2-methylphenyl)sulfonylbenzotriazole
CID 15943960
1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonylbenzotriazole
CID 1243533
1-methylsulfonylbenzotriazole
CID 792044
1-(5-chloro-2-ethoxyphenyl)sulfonylbenzotriazole
CID 976825
2-(benzotriazol-1-ylsulfonyl)-1,3-thiazole
CID 26794696
1-(4-propan-2-ylphenyl)sulfonylbenzotriazole
CID 711837
1-pyridin-3-ylsulfonylbenzotriazole
CID 3706993
tris(benzotriazol-1-yl)-tert-butyl-λ4-sulfane
CID 146336808
1-(2-ethoxy-5-methylphenyl)sulfonylbenzotriazole
CID 934686
1-[2-(4-nitrophenyl)sulfanylphenyl]sulfonylbenzotriazole
CID 70867962
3-methyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole
CID 2988390
4-(benzotriazol-1-ylsulfonyl)morpholine
CID 973787

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trichlorophenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(2,3,4-trichlorophenyl)sulfonylbenzotriazole (CID 1254656) is 1-(2,3,4-trichlorophenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(2,3,4-trichlorophenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(2,3,4-trichlorophenyl)sulfonylbenzotriazole is O=S(=O)(c1ccc(Cl)c(Cl)c1Cl)n1nnc2ccccc21.
What is the InChIKey of 1-(2,3,4-trichlorophenyl)sulfonylbenzotriazole?
The InChIKey is NDUPJUJSLQFXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl3N3O2S/c13-7-5-6-10(12(15)11(7)14)21(19,20)18-9-4-2-1-3-8(9)16-17-18/h1-6H.
What are the key properties of 1-(2,3,4-trichlorophenyl)sulfonylbenzotriazole?
1-(2,3,4-trichlorophenyl)sulfonylbenzotriazole has a molecular weight of 362.63 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trichlorophenyl)sulfonylbenzotriazole is sourced from PubChem (CID 1254656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).