sodium 4-[4-(4-methoxycarbonyl-4-methyl-hexan-2-yl)phenoxy]butane-1-sulfonate

Systemtic Name: sodium 4-[4-(4-methoxycarbonyl-4-methyl-hexan-2-yl)phenoxy]butane-1-sulfonate Openeye Name: sodium 4-[4-(3-methoxycarbonyl-1,3-dimethyl-pentyl)phenoxy]butane-1-sulfonate CAS Name: sodium 4-[4-(4-methoxycarbonyl-4-methylhexan-2-yl)phenoxy]-1-butanesulfonate IUPAC Name: sodium 4-[4-(4-methoxycarbonyl-4-methylhexan-2-yl)phenoxy]butane-1-sulfonate Traditional Name: sodium 4-[4-(3-carbomethoxy-1,3-dimethyl-pentyl)phenoxy]butane-1-sulfonate Formula: C19H29NaO6S MolecularWeight: 408.48473

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H30O6S.Na/c1-5-19(3,18(20)24-4)14-15(2)16-8-10-17(11-9-16)25-12-6-7-13-26(21,22)23;/h8-11,15H,5-7,12-14H2,1-4H3,(H,21,22,23);/q;+1/p-1