4-[(3-ethoxycarbonyl-5-oxidanylidene-4H-pyrazol-1-yl)-phenyl-methoxy]butane-1-sulfonic acid

Systemtic Name: 4-[(3-ethoxycarbonyl-5-oxidanylidene-4H-pyrazol-1-yl)-phenyl-methoxy]butane-1-sulfonic acid Openeye Name: 4-[(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)-phenyl-methoxy]butane-1-sulfonic acid CAS Name: 4-[(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)-phenylmethoxy]-1-butanesulfonic acid IUPAC Name: 4-[(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)-phenylmethoxy]butane-1-sulfonic acid Traditional Name: 4-[(3-carbethoxy-5-keto-2-pyrazolin-1-yl)-phenyl-methoxy]butane-1-sulfonic acid Formula: C17H22N2O7S MolecularWeight: 398.43078

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=NN(C(=O)C1)C(C2=CC=CC=C2)OCCCCS(=O)(=O)O

Isomeric SMILES

CCOC(=O)C1=NN(C(=O)C1)C(C2=CC=CC=C2)OCCCCS(=O)(=O)O

InChI

InChI=1S/C17H22N2O7S/c1-2-25-17(21)14-12-15(20)19(18-14)16(13-8-4-3-5-9-13)26-10-6-7-11-27(22,23)24/h3-5,8-9,16H,2,6-7,10-12H2,1H3,(H,22,23,24)