Compound C18H13N3O5S2

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

CAS: 58131-58-1

Molecular Formula	`C18H13N3O5S2`
Molecular Weight	415.4 g/mol
LogP	2.9
Topological Polar Surface Area	145.0 A2
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	7
Rotatable Bonds	4
Exact Mass	415.02966
Heavy Atoms	28
Complexity	638.0

Chemical Identifiers

CAS Number	58131-58-1
SMILES	`CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C3=[N+](ON=C23)[O-])SC4=CC=CC=[N+]4[O-]`
InChIKey	`RZZUPOIYDYFXCW-UHFFFAOYSA-N`

📖 Product Overview

Compound C18H13N3O5S2 (CAS: 58131-58-1) is a chemical compound with molecular formula C18H13N3O5S2 and molecular weight 415.4 g/mol. Its IUPAC systematic name is 7-(4-methylphenyl)sulfonyl-3-oxido-4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2,1,3-benzoxadiazol-3-ium. LogP 2.9 Topological Polar Surface Area 145.0 A2 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 7 Rotatable Bonds 4 Exact Mass 415.02966 Heavy Atoms 28 Complexity 638.0 InChI Key: RZZUPOIYDYFXCW-UHFFFAOYSA-N. SMILES: CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C3=[N+](ON=C23)[O-])SC4=CC=CC=[N+]4[O-].

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