4-(4-methylphenyl)sulfonyl-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2,1,3-benzoxadiazole

CAS: 58131-53-6

Molecular Formula	`C18H13N3O4S2`
Molecular Weight	399.4 g/mol
LogP	2.7
Topological Polar Surface Area	132.0 A2
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	7
Rotatable Bonds	4
Exact Mass	399.03476
Heavy Atoms	27
Complexity	606.0

Chemical Identifiers

CAS Number	58131-53-6
SMILES	`CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C3=NON=C23)SC4=CC=CC=[N+]4[O-]`
InChIKey	`BCHFBYJCFWYZKB-UHFFFAOYSA-N`

📖 Product Overview

4-(4-methylphenyl)sulfonyl-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2,1,3-benzoxadiazole (CAS: 58131-53-6) is a chemical compound with molecular formula C18H13N3O4S2 and molecular weight 399.4 g/mol. Its IUPAC systematic name is 4-(4-methylphenyl)sulfonyl-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2,1,3-benzoxadiazole. LogP 2.7 Topological Polar Surface Area 132.0 A2 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 7 Rotatable Bonds 4 Exact Mass 399.03476 Heavy Atoms 27 Complexity 606.0 InChI Key: BCHFBYJCFWYZKB-UHFFFAOYSA-N. SMILES: CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C3=NON=C23)SC4=CC=CC=[N+]4[O-].

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Safety Data Sheet (MSDS / SDS) View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.

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