1-hydroxy-6-methylsulfonylbenzotriazole

C7H7N3O3S — CID 2405190

IUPAC1-hydroxy-6-methylsulfonylbenzotriazole
SMILESCS(=O)(=O)c1ccc2nnn(O)c2c1
InChIInChI=1S/C7H7N3O3S/c1-14(12,13)5-2-3-6-7(4-5)10(11)9-8-6/h2-4,11H,1H3
InChIKeyNRPKIXCTALATKX-UHFFFAOYSA-N
MW213.22 g/mol
LogP0.07
Rot. Bonds1

About 1-hydroxy-6-methylsulfonylbenzotriazole

1-hydroxy-6-methylsulfonylbenzotriazole (PubChem CID 2405190) has the molecular formula C7H7N3O3S and a molecular weight of 213.22 g/mol. Its IUPAC name is 1-hydroxy-6-methylsulfonylbenzotriazole.

Molecular Properties

Compound Name1-hydroxy-6-methylsulfonylbenzotriazole
PubChem CID2405190
Molecular FormulaC7H7N3O3S
Molecular Weight213.22 g/mol
Exact Mass213.02
IUPAC Name1-hydroxy-6-methylsulfonylbenzotriazole
SMILESCS(=O)(=O)c1ccc2nnn(O)c2c1
InChIInChI=1S/C7H7N3O3S/c1-14(12,13)5-2-3-6-7(4-5)10(11)9-8-6/h2-4,11H,1H3
InChIKeyNRPKIXCTALATKX-UHFFFAOYSA-N
XLogP0.07
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.22
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-methylsulfonylbenzotriazole?
The IUPAC name of 1-hydroxy-6-methylsulfonylbenzotriazole (CID 2405190) is 1-hydroxy-6-methylsulfonylbenzotriazole.
What is the SMILES notation for 1-hydroxy-6-methylsulfonylbenzotriazole?
The canonical SMILES for 1-hydroxy-6-methylsulfonylbenzotriazole is CS(=O)(=O)c1ccc2nnn(O)c2c1.
What is the InChIKey of 1-hydroxy-6-methylsulfonylbenzotriazole?
The InChIKey is NRPKIXCTALATKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O3S/c1-14(12,13)5-2-3-6-7(4-5)10(11)9-8-6/h2-4,11H,1H3.
What are the key properties of 1-hydroxy-6-methylsulfonylbenzotriazole?
1-hydroxy-6-methylsulfonylbenzotriazole has a molecular weight of 213.22 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-methylsulfonylbenzotriazole is sourced from PubChem (CID 2405190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).