4-methylsulfonyl-2H-benzotriazole

C7H7N3O2S — CID 54569293

IUPAC4-methylsulfonyl-2H-benzotriazole
SMILESCS(=O)(=O)c1cccc2n[nH]nc12
InChIInChI=1S/C7H7N3O2S/c1-13(11,12)6-4-2-3-5-7(6)9-10-8-5/h2-4H,1H3,(H,8,9,10)
InChIKeyZWCMMQVXOLIGTG-UHFFFAOYSA-N
MW197.22 g/mol
LogP0.36
Rot. Bonds1

About 4-methylsulfonyl-2H-benzotriazole

4-methylsulfonyl-2H-benzotriazole (PubChem CID 54569293) has the molecular formula C7H7N3O2S and a molecular weight of 197.22 g/mol. Its IUPAC name is 4-methylsulfonyl-2H-benzotriazole.

Molecular Properties

Compound Name4-methylsulfonyl-2H-benzotriazole
PubChem CID54569293
Molecular FormulaC7H7N3O2S
Molecular Weight197.22 g/mol
Exact Mass197.03
IUPAC Name4-methylsulfonyl-2H-benzotriazole
SMILESCS(=O)(=O)c1cccc2n[nH]nc12
InChIInChI=1S/C7H7N3O2S/c1-13(11,12)6-4-2-3-5-7(6)9-10-8-5/h2-4H,1H3,(H,8,9,10)
InChIKeyZWCMMQVXOLIGTG-UHFFFAOYSA-N
XLogP0.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2H-benzotriazole?
The IUPAC name of 4-methylsulfonyl-2H-benzotriazole (CID 54569293) is 4-methylsulfonyl-2H-benzotriazole.
What is the SMILES notation for 4-methylsulfonyl-2H-benzotriazole?
The canonical SMILES for 4-methylsulfonyl-2H-benzotriazole is CS(=O)(=O)c1cccc2n[nH]nc12.
What is the InChIKey of 4-methylsulfonyl-2H-benzotriazole?
The InChIKey is ZWCMMQVXOLIGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2S/c1-13(11,12)6-4-2-3-5-7(6)9-10-8-5/h2-4H,1H3,(H,8,9,10).
What are the key properties of 4-methylsulfonyl-2H-benzotriazole?
4-methylsulfonyl-2H-benzotriazole has a molecular weight of 197.22 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2H-benzotriazole is sourced from PubChem (CID 54569293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).