2-(4-hydroxyphenyl)-2-oxidanyl-3-(4-oxidanyl-4-phenyl-piperidin-1-yl)butane-1-sulfonate trihydrate

Systemtic Name: 2-(4-hydroxyphenyl)-2-oxidanyl-3-(4-oxidanyl-4-phenyl-piperidin-1-yl)butane-1-sulfonate trihydrate Openeye Name: 2-hydroxy-2-(4-hydroxyphenyl)-3-(4-hydroxy-4-phenyl-1-piperidyl)butane-1-sulfonate trihydrate CAS Name: 2-hydroxy-2-(4-hydroxyphenyl)-3-(4-hydroxy-4-phenyl-1-piperidinyl)-1-butanesulfonate trihydrate IUPAC Name: 2-hydroxy-2-(4-hydroxyphenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)butane-1-sulfonate trihydrate Traditional Name: 2-hydroxy-2-(4-hydroxyphenyl)-3-(4-hydroxy-4-phenyl-piperidino)butane-1-sulfonate trihydrate Formula: C21H32NO9S- MolecularWeight: 474.54508

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(CS(=O)(=O)[O-])(C1=CC=C(C=C1)O)O)N2CCC(CC2)(C3=CC=CC=C3)O.O.O.O

Isomeric SMILES

CC(C(CS(=O)(=O)[O-])(C1=CC=C(C=C1)O)O)N2CCC(CC2)(C3=CC=CC=C3)O.O.O.O

InChI

InChI=1S/C21H27NO6S.3H2O/c1-16(21(25,15-29(26,27)28)18-7-9-19(23)10-8-18)22-13-11-20(24,12-14-22)17-5-3-2-4-6-17;;;/h2-10,16,23-25H,11-15H2,1H3,(H,26,27,28);3*1H2/p-1