1-(4,5-dichloro-2-methylphenyl)sulfonylbenzotriazole

C13H9Cl2N3O2S — CID 15943960

IUPAC1-(4,5-dichloro-2-methylphenyl)sulfonylbenzotriazole
SMILESCc1cc(Cl)c(Cl)cc1S(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C13H9Cl2N3O2S/c1-8-6-9(14)10(15)7-13(8)21(19,20)18-12-5-3-2-4-11(12)16-17-18/h2-7H,1H3
InChIKeyQRNOFGSSUSUCEC-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.28
Rot. Bonds2

About 1-(4,5-dichloro-2-methylphenyl)sulfonylbenzotriazole

1-(4,5-dichloro-2-methylphenyl)sulfonylbenzotriazole (PubChem CID 15943960) has the molecular formula C13H9Cl2N3O2S and a molecular weight of 342.21 g/mol. Its IUPAC name is 1-(4,5-dichloro-2-methylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(4,5-dichloro-2-methylphenyl)sulfonylbenzotriazole
PubChem CID15943960
Molecular FormulaC13H9Cl2N3O2S
Molecular Weight342.21 g/mol
Exact Mass340.98
IUPAC Name1-(4,5-dichloro-2-methylphenyl)sulfonylbenzotriazole
SMILESCc1cc(Cl)c(Cl)cc1S(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C13H9Cl2N3O2S/c1-8-6-9(14)10(15)7-13(8)21(19,20)18-12-5-3-2-4-11(12)16-17-18/h2-7H,1H3
InChIKeyQRNOFGSSUSUCEC-UHFFFAOYSA-N
XLogP3.28
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichloro-2-methylphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(4,5-dichloro-2-methylphenyl)sulfonylbenzotriazole (CID 15943960) is 1-(4,5-dichloro-2-methylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(4,5-dichloro-2-methylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(4,5-dichloro-2-methylphenyl)sulfonylbenzotriazole is Cc1cc(Cl)c(Cl)cc1S(=O)(=O)n1nnc2ccccc21.
What is the InChIKey of 1-(4,5-dichloro-2-methylphenyl)sulfonylbenzotriazole?
The InChIKey is QRNOFGSSUSUCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O2S/c1-8-6-9(14)10(15)7-13(8)21(19,20)18-12-5-3-2-4-11(12)16-17-18/h2-7H,1H3.
What are the key properties of 1-(4,5-dichloro-2-methylphenyl)sulfonylbenzotriazole?
1-(4,5-dichloro-2-methylphenyl)sulfonylbenzotriazole has a molecular weight of 342.21 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dichloro-2-methylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 15943960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).