1-(2,3,5,6-tetramethylphenyl)sulfonylbenzotriazole

C16H17N3O2S — CID 7731294

IUPAC1-(2,3,5,6-tetramethylphenyl)sulfonylbenzotriazole
SMILESCc1cc(C)c(C)c(S(=O)(=O)n2nnc3ccccc32)c1C
InChIInChI=1S/C16H17N3O2S/c1-10-9-11(2)13(4)16(12(10)3)22(20,21)19-15-8-6-5-7-14(15)17-18-19/h5-9H,1-4H3
InChIKeyDZVGAPYZZUHQOA-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.90
Rot. Bonds2

About 1-(2,3,5,6-tetramethylphenyl)sulfonylbenzotriazole

1-(2,3,5,6-tetramethylphenyl)sulfonylbenzotriazole (PubChem CID 7731294) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-(2,3,5,6-tetramethylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(2,3,5,6-tetramethylphenyl)sulfonylbenzotriazole
PubChem CID7731294
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1-(2,3,5,6-tetramethylphenyl)sulfonylbenzotriazole
SMILESCc1cc(C)c(C)c(S(=O)(=O)n2nnc3ccccc32)c1C
InChIInChI=1S/C16H17N3O2S/c1-10-9-11(2)13(4)16(12(10)3)22(20,21)19-15-8-6-5-7-14(15)17-18-19/h5-9H,1-4H3
InChIKeyDZVGAPYZZUHQOA-UHFFFAOYSA-N
XLogP2.90
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,5,6-tetramethylphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(2,3,5,6-tetramethylphenyl)sulfonylbenzotriazole (CID 7731294) is 1-(2,3,5,6-tetramethylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(2,3,5,6-tetramethylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(2,3,5,6-tetramethylphenyl)sulfonylbenzotriazole is Cc1cc(C)c(C)c(S(=O)(=O)n2nnc3ccccc32)c1C.
What is the InChIKey of 1-(2,3,5,6-tetramethylphenyl)sulfonylbenzotriazole?
The InChIKey is DZVGAPYZZUHQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-10-9-11(2)13(4)16(12(10)3)22(20,21)19-15-8-6-5-7-14(15)17-18-19/h5-9H,1-4H3.
What are the key properties of 1-(2,3,5,6-tetramethylphenyl)sulfonylbenzotriazole?
1-(2,3,5,6-tetramethylphenyl)sulfonylbenzotriazole has a molecular weight of 315.40 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,5,6-tetramethylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 7731294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).