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

Systemtic Name: 4-[5-[2-(2-chloranyl-5-nitro-phenyl)carbonyloxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid Openeye Name: 4-[5-[2-(2-chloro-5-nitro-benzoyl)oxyethyl]-4-methyl-thiazol-3-ium-3-yl]butane-1-sulfonic acid CAS Name: 4-[5-[2-[(2-chloro-5-nitrophenyl)-oxomethoxy]ethyl]-4-methyl-3-thiazol-3-iumyl]-1-butanesulfonic acid IUPAC Name: 4-[5-[2-(2-chloro-5-nitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid Traditional Name: 4-[5-[2-(2-chloro-5-nitro-benzoyl)oxyethyl]-4-methyl-thiazol-3-ium-3-yl]butane-1-sulfonic acid Formula: C17H20ClN2O7S2+ MolecularWeight: 463.9329

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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