5-chloro-1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole

C14H12ClN3O3S — CID 3658958

IUPAC5-chloro-1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole
SMILESCOc1ccc(C)cc1S(=O)(=O)n1nnc2cc(Cl)ccc21
InChIInChI=1S/C14H12ClN3O3S/c1-9-3-6-13(21-2)14(7-9)22(19,20)18-12-5-4-10(15)8-11(12)16-17-18/h3-8H,1-2H3
InChIKeyRTEQPKOTKBYKAC-UHFFFAOYSA-N
MW337.79 g/mol
LogP2.64
Rot. Bonds3

About 5-chloro-1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole

5-chloro-1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole (PubChem CID 3658958) has the molecular formula C14H12ClN3O3S and a molecular weight of 337.79 g/mol. Its IUPAC name is 5-chloro-1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name5-chloro-1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole
PubChem CID3658958
Molecular FormulaC14H12ClN3O3S
Molecular Weight337.79 g/mol
Exact Mass337.03
IUPAC Name5-chloro-1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole
SMILESCOc1ccc(C)cc1S(=O)(=O)n1nnc2cc(Cl)ccc21
InChIInChI=1S/C14H12ClN3O3S/c1-9-3-6-13(21-2)14(7-9)22(19,20)18-12-5-4-10(15)8-11(12)16-17-18/h3-8H,1-2H3
InChIKeyRTEQPKOTKBYKAC-UHFFFAOYSA-N
XLogP2.64
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-Chloro-2-methoxyphenyl)sulfonylbenzotriazole
CID 652615
1-(5-Chloro-2-ethoxy-4-methylphenyl)sulfonylbenzotriazole
CID 1243533
1-(4-Ethoxy-3-methylphenyl)sulfonylbenzotriazole
CID 935119
1-[(5-chloro-2-ethoxyphenyl)sulfonyl]-1H-1,2,3-benzotriazole
CID 976825
5-Chloro-1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole
CID 1254653
1-(2-Methoxy-4,5-dimethylphenyl)sulfonylbenzotriazole
CID 2921933
1-(4-Chloro-3-methoxyphenyl)sulfonylbenzotriazole
CID 2921407
1-(4-Methoxy-3-methylphenyl)sulfonylbenzotriazole
CID 778076
[(2-Ethoxy-5-methylphenyl)sulfonyl]benzotriazole
CID 934686
1-((5-isopropyl-2-methoxy-4-methylphenyl)sulfonyl)-1H-benzo[d][1,2,3]triazole
CID 738650
1-((2-methoxy-5-methylphenyl)sulfonyl)-1H-benzo[d][1,2,3]triazole
CID 775528
1-((2-ethoxy-4,5-dimethylphenyl)sulfonyl)-1H-benzo[d][1,2,3]triazole
CID 15943959

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole?
The IUPAC name of 5-chloro-1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole (CID 3658958) is 5-chloro-1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 5-chloro-1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 5-chloro-1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole is COc1ccc(C)cc1S(=O)(=O)n1nnc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole?
The InChIKey is RTEQPKOTKBYKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3S/c1-9-3-6-13(21-2)14(7-9)22(19,20)18-12-5-4-10(15)8-11(12)16-17-18/h3-8H,1-2H3.
What are the key properties of 5-chloro-1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole?
5-chloro-1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole has a molecular weight of 337.79 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 3658958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).