sodium 5-oxidoperoxysulfanyl-2H-benzotriazole

C6H4N3NaO3S — CID 23543020

IUPACsodium 5-oxidoperoxysulfanyl-2H-benzotriazole
SMILES[Na+].[O-]OOSc1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3O3S.Na/c10-11-12-13-4-1-2-5-6(3-4)8-9-7-5;/h1-3,10H,(H,7,8,9);/q;+1/p-1
InChIKeyLPPRWBAYXVLYCK-UHFFFAOYSA-M
MW221.17 g/mol
LogP-2.81
Rot. Bonds3

About sodium 5-oxidoperoxysulfanyl-2H-benzotriazole

sodium 5-oxidoperoxysulfanyl-2H-benzotriazole (PubChem CID 23543020) has the molecular formula C6H4N3NaO3S and a molecular weight of 221.17 g/mol. Its IUPAC name is sodium 5-oxidoperoxysulfanyl-2H-benzotriazole.

Molecular Properties

Compound Namesodium 5-oxidoperoxysulfanyl-2H-benzotriazole
PubChem CID23543020
Molecular FormulaC6H4N3NaO3S
Molecular Weight221.17 g/mol
Exact Mass220.99
IUPAC Namesodium 5-oxidoperoxysulfanyl-2H-benzotriazole
SMILES[Na+].[O-]OOSc1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3O3S.Na/c10-11-12-13-4-1-2-5-6(3-4)8-9-7-5;/h1-3,10H,(H,7,8,9);/q;+1/p-1
InChIKeyLPPRWBAYXVLYCK-UHFFFAOYSA-M
XLogP-2.81
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 5-2.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 5-oxidoperoxysulfanyl-2H-benzotriazole?
The IUPAC name of sodium 5-oxidoperoxysulfanyl-2H-benzotriazole (CID 23543020) is sodium 5-oxidoperoxysulfanyl-2H-benzotriazole.
What is the SMILES notation for sodium 5-oxidoperoxysulfanyl-2H-benzotriazole?
The canonical SMILES for sodium 5-oxidoperoxysulfanyl-2H-benzotriazole is [Na+].[O-]OOSc1ccc2n[nH]nc2c1.
What is the InChIKey of sodium 5-oxidoperoxysulfanyl-2H-benzotriazole?
The InChIKey is LPPRWBAYXVLYCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5N3O3S.Na/c10-11-12-13-4-1-2-5-6(3-4)8-9-7-5;/h1-3,10H,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 5-oxidoperoxysulfanyl-2H-benzotriazole?
sodium 5-oxidoperoxysulfanyl-2H-benzotriazole has a molecular weight of 221.17 g/mol, XLogP of -2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-oxidoperoxysulfanyl-2H-benzotriazole is sourced from PubChem (CID 23543020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).