sodium [[4-(4-butoxyphenyl)sulfonylphenyl]amino]methanesulfonate dihydrate

Systemtic Name: sodium [[4-(4-butoxyphenyl)sulfonylphenyl]amino]methanesulfonate dihydrate Openeye Name: sodium [4-(4-butoxyphenyl)sulfonylanilino]methanesulfonate dihydrate CAS Name: sodium [4-(4-butoxyphenyl)sulfonylanilino]methanesulfonate dihydrate IUPAC Name: sodium [4-(4-butoxyphenyl)sulfonylanilino]methanesulfonate dihydrate Traditional Name: sodium [4-(4-butoxyphenyl)sulfonylanilino]methanesulfonate dihydrate Formula: C17H24NNaO8S2 MolecularWeight: 457.49413

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NCS(=O)(=O)[O-].O.O.[Na+]

Isomeric SMILES

CCCCOC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NCS(=O)(=O)[O-].O.O.[Na+]

InChI

InChI=1S/C17H21NO6S2.Na.2H2O/c1-2-3-12-24-15-6-10-17(11-7-15)26(22,23)16-8-4-14(5-9-16)18-13-25(19,20)21;;;/h4-11,18H,2-3,12-13H2,1H3,(H,19,20,21);;2*1H2/q;+1;;/p-1