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

Systemtic Name: sodium 4-[4-[4-(2-ethylhexoxycarbonyl)hexan-2-yl]phenoxy]butane-1-sulfonate Openeye Name: sodium 4-[4-[3-(2-ethylhexoxycarbonyl)-1-methyl-pentyl]phenoxy]butane-1-sulfonate CAS Name: sodium 4-[4-[4-[2-ethylhexoxy(oxo)methyl]hexan-2-yl]phenoxy]-1-butanesulfonate IUPAC Name: sodium 4-[4-[4-(2-ethylhexoxycarbonyl)hexan-2-yl]phenoxy]butane-1-sulfonate Traditional Name: sodium 4-[4-[3-(2-ethylhexoxycarbonyl)-1-methyl-pentyl]phenoxy]butane-1-sulfonate Formula: C25H41NaO6S MolecularWeight: 492.64421

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)COC(=O)C(CC)CC(C)C1=CC=C(C=C1)OCCCCS(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCCCC(CC)COC(=O)C(CC)CC(C)C1=CC=C(C=C1)OCCCCS(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C25H42O6S.Na/c1-5-8-11-21(6-2)19-31-25(26)22(7-3)18-20(4)23-12-14-24(15-13-23)30-16-9-10-17-32(27,28)29;/h12-15,20-22H,5-11,16-19H2,1-4H3,(H,27,28,29);/q;+1/p-1