3-(4-methyl-3-nitro-phenyl)sulfonylpropanenitrile hydrate

Systemtic Name: 3-(4-methyl-3-nitro-phenyl)sulfonylpropanenitrile hydrate Openeye Name: 3-(4-methyl-3-nitro-phenyl)sulfonylpropanenitrile hydrate CAS Name: 3-(4-methyl-3-nitrophenyl)sulfonylpropanenitrile hydrate IUPAC Name: 3-(4-methyl-3-nitrophenyl)sulfonylpropanenitrile hydrate Traditional Name: 3-(4-methyl-3-nitro-phenyl)sulfonylpropionitrile hydrate Formula: C10H12N2O5S MolecularWeight: 272.27768

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)CCC#N)[N+](=O)[O-].O

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)CCC#N)[N+](=O)[O-].O

InChI

InChI=1S/C10H10N2O4S.H2O/c1-8-3-4-9(7-10(8)12(13)14)17(15,16)6-2-5-11;/h3-4,7H,2,6H2,1H3;1H2