4-(3-Methoxyphenyl)sulfinyl-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium

HCID 313592

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Basic information

CAS: 53619-53-7
Standard SMILES: COc1cccc(S(=O)c2ccc([N+](=O)[O-])c3no[n+]([O-])c23)c1
InChIKey: MAWCCVQAHUMTEL-UHFFFAOYSA-N
Molecular formula: C13H9N3O6S
Average molar mass: 335.29 g/mol
Monoisotopic mass: 335.02120619

Names & identifiers

Preferred name: 4-(3-Methoxyphenyl)sulfinyl-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium
IUPAC: 4-(3-methoxyphenyl)sulfinyl-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium

Names & synonyms

53619-53-7NSC2281214-(3-methoxyphenyl)sulfinyl-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-iumDTXSID00310550NSC-2281217-(3-Methoxybenzene-1-sulfinyl)-4-nitro-1-oxo-2,1lambda~5~,3-benzoxadiazole

Database identifiers

CAS: 53619-53-7
PubChem CID: 313592
DTXSID: DTXSID00310550

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 143 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 3
Heavy atoms: 23
Formal charge: 0
Complexity: 475

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