4-[5-[2-(3,5-dinitrophenyl)carbonyloxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid

Systemtic Name: 4-[5-[2-(3,5-dinitrophenyl)carbonyloxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid Openeye Name: 4-[5-[2-(3,5-dinitrobenzoyl)oxyethyl]-4-methyl-thiazol-3-ium-3-yl]butane-1-sulfonic acid CAS Name: 4-[5-[2-[(3,5-dinitrophenyl)-oxomethoxy]ethyl]-4-methyl-3-thiazol-3-iumyl]-1-butanesulfonic acid IUPAC Name: 4-[5-[2-(3,5-dinitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid Traditional Name: 4-[5-[2-(3,5-dinitrobenzoyl)oxyethyl]-4-methyl-thiazol-3-ium-3-yl]butane-1-sulfonic acid Formula: C17H20N3O9S2+ MolecularWeight: 474.4854

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CCCCS(=O)(=O)O)CCOC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=C(SC=[N+]1CCCCS(=O)(=O)O)CCOC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C17H19N3O9S2/c1-12-16(30-11-18(12)5-2-3-7-31(26,27)28)4-6-29-17(21)13-8-14(19(22)23)10-15(9-13)20(24)25/h8-11H,2-7H2,1H3/p+1