sodium 4-[4-[3,5-bis(methoxycarbonyl)-3-methyl-heptan-2-yl]phenoxy]butane-1-sulfonate

Systemtic Name: sodium 4-[4-[3,5-bis(methoxycarbonyl)-3-methyl-heptan-2-yl]phenoxy]butane-1-sulfonate Openeye Name: sodium 4-[4-[2,4-bis(methoxycarbonyl)-1,2-dimethyl-hexyl]phenoxy]butane-1-sulfonate CAS Name: sodium 4-[4-[3,5-bis(methoxycarbonyl)-3-methylheptan-2-yl]phenoxy]-1-butanesulfonate IUPAC Name: sodium 4-[4-[3,5-bis(methoxycarbonyl)-3-methylheptan-2-yl]phenoxy]butane-1-sulfonate Traditional Name: sodium 4-[4-(2,4-dicarbomethoxy-1,2-dimethyl-hexyl)phenoxy]butane-1-sulfonate Formula: C22H33NaO8S MolecularWeight: 480.54739

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC(C)(C(C)C1=CC=C(C=C1)OCCCCS(=O)(=O)[O-])C(=O)OC)C(=O)OC.[Na+]

Isomeric SMILES

CCC(CC(C)(C(C)C1=CC=C(C=C1)OCCCCS(=O)(=O)[O-])C(=O)OC)C(=O)OC.[Na+]

InChI

InChI=1S/C22H34O8S.Na/c1-6-17(20(23)28-4)15-22(3,21(24)29-5)16(2)18-9-11-19(12-10-18)30-13-7-8-14-31(25,26)27;/h9-12,16-17H,6-8,13-15H2,1-5H3,(H,25,26,27);/q;+1/p-1