1-(benzenesulfonyl)benzotriazole

C12H9N3O2S — CID 750248

IUPAC1-(benzenesulfonyl)benzotriazole
SMILESO=S(=O)(c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C12H9N3O2S/c16-18(17,10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)13-14-15/h1-9H
InChIKeyZMGFTNXUMSRNMD-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.67
Rot. Bonds2

About 1-(benzenesulfonyl)benzotriazole

1-(benzenesulfonyl)benzotriazole (PubChem CID 750248) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 1-(benzenesulfonyl)benzotriazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)benzotriazole
PubChem CID750248
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name1-(benzenesulfonyl)benzotriazole
SMILESO=S(=O)(c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C12H9N3O2S/c16-18(17,10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)13-14-15/h1-9H
InChIKeyZMGFTNXUMSRNMD-UHFFFAOYSA-N
XLogP1.67
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-Diethyl-1-hydroxy-1H-benzotriazole-6-sulfonamide
CID 2478577
N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3585479
1-Hydroxy-N,N-dimethyl-1H-benzotriazole-6-sulfonamide
CID 2440022
1-Methanesulfonyl-1H-benzotriazole
CID 792044
2,1,3-Benzothiadiazole-4-sulfonamide
CID 1382090
N-cyclohexyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 692311
N-(4-fluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 716427
N,N-Dimethyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 541928
N-(2,1,3-benzothiadiazol-4-yl)benzenesulfonamide
CID 1090944
1-(2-Thienylsulfonyl)-1H-benzotriazole
CID 3812340
1-(4-Chlorophenyl)sulfonylbenzotriazole
CID 691568
1-[(2-nitrophenyl)sulfonyl]-1H-1,2,3-benzotriazole
CID 1376058

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)benzotriazole?
The IUPAC name of 1-(benzenesulfonyl)benzotriazole (CID 750248) is 1-(benzenesulfonyl)benzotriazole.
What is the SMILES notation for 1-(benzenesulfonyl)benzotriazole?
The canonical SMILES for 1-(benzenesulfonyl)benzotriazole is O=S(=O)(c1ccccc1)n1nnc2ccccc21.
What is the InChIKey of 1-(benzenesulfonyl)benzotriazole?
The InChIKey is ZMGFTNXUMSRNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c16-18(17,10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)13-14-15/h1-9H.
What are the key properties of 1-(benzenesulfonyl)benzotriazole?
1-(benzenesulfonyl)benzotriazole has a molecular weight of 259.29 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)benzotriazole is sourced from PubChem (CID 750248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).