3-(tert-butylamino)-4-methyl-2-(1-oxidanylpropyl)benzenesulfonate; 4-methylbenzenesulfonate; hydrate

Systemtic Name: 3-(tert-butylamino)-4-methyl-2-(1-oxidanylpropyl)benzenesulfonate; 4-methylbenzenesulfonate; hydrate Openeye Name: 3-(tert-butylamino)-2-(1-hydroxypropyl)-4-methyl-benzenesulfonate; 4-methylbenzenesulfonate; hydrate CAS Name: 3-(tert-butylamino)-2-(1-hydroxypropyl)-4-methylbenzenesulfonate; 4-methylbenzenesulfonate; hydrate IUPAC Name: 3-(tert-butylamino)-2-(1-hydroxypropyl)-4-methylbenzenesulfonate; 4-methylbenzenesulfonate; hydrate Traditional Name: 3-(tert-butylamino)-2-(1-hydroxypropyl)-4-methyl-besylate tosylate hydrate Formula: C21H31NO8S2-2 MolecularWeight: 489.60274

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=C(C=CC(=C1NC(C)(C)C)C)S(=O)(=O)[O-])O.CC1=CC=C(C=C1)S(=O)(=O)[O-].O

Isomeric SMILES

CCC(C1=C(C=CC(=C1NC(C)(C)C)C)S(=O)(=O)[O-])O.CC1=CC=C(C=C1)S(=O)(=O)[O-].O

InChI

InChI=1S/C14H23NO4S.C7H8O3S.H2O/c1-6-10(16)12-11(20(17,18)19)8-7-9(2)13(12)15-14(3,4)5;1-6-2-4-7(5-3-6)11(8,9)10;/h7-8,10,15-16H,6H2,1-5H3,(H,17,18,19);2-5H,1H3,(H,8,9,10);1H2/p-2