sodium 4-[4-(3-cyano-5,5-dimethyl-heptan-2-yl)phenoxy]butane-1-sulfonate

Systemtic Name: sodium 4-[4-(3-cyano-5,5-dimethyl-heptan-2-yl)phenoxy]butane-1-sulfonate Openeye Name: sodium 4-[4-(2-cyano-1,4,4-trimethyl-hexyl)phenoxy]butane-1-sulfonate CAS Name: sodium 4-[4-(3-cyano-5,5-dimethylheptan-2-yl)phenoxy]-1-butanesulfonate IUPAC Name: sodium 4-[4-(3-cyano-5,5-dimethylheptan-2-yl)phenoxy]butane-1-sulfonate Traditional Name: sodium 4-[4-(2-cyano-1,4,4-trimethyl-hexyl)phenoxy]butane-1-sulfonate Formula: C20H30NNaO4S MolecularWeight: 403.51127

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H31NO4S.Na/c1-5-20(3,4)14-18(15-21)16(2)17-8-10-19(11-9-17)25-12-6-7-13-26(22,23)24;/h8-11,16,18H,5-7,12-14H2,1-4H3,(H,22,23,24);/q;+1/p-1