4-[5-[2-(4-chloranyl-3-nitro-phenyl)carbonyloxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate

Systemtic Name: 4-[5-[2-(4-chloranyl-3-nitro-phenyl)carbonyloxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate Openeye Name: 4-[5-[2-(4-chloro-3-nitro-benzoyl)oxyethyl]-4-methyl-thiazol-3-ium-3-yl]butane-1-sulfonate CAS Name: 4-[5-[2-[(4-chloro-3-nitrophenyl)-oxomethoxy]ethyl]-4-methyl-3-thiazol-3-iumyl]-1-butanesulfonate IUPAC Name: 4-[5-[2-(4-chloro-3-nitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate Traditional Name: 4-[5-[2-(4-chloro-3-nitro-benzoyl)oxyethyl]-4-methyl-thiazol-3-ium-3-yl]butane-1-sulfonate Formula: C17H19ClN2O7S2 MolecularWeight: 462.92496

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H19ClN2O7S2/c1-12-16(28-11-19(12)7-2-3-9-29(24,25)26)6-8-27-17(21)13-4-5-14(18)15(10-13)20(22)23/h4-5,10-11H,2-3,6-9H2,1H3