sodium 3-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]propane-1-sulfonate

Systemtic Name: sodium 3-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]propane-1-sulfonate Openeye Name: sodium 3-[4-[3-(4-hydroxyphenyl)-1-methyl-pentyl]phenoxy]propane-1-sulfonate CAS Name: sodium 3-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]-1-propanesulfonate IUPAC Name: sodium 3-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]propane-1-sulfonate Traditional Name: sodium 3-[4-[3-(4-hydroxyphenyl)-1-methyl-pentyl]phenoxy]propane-1-sulfonate Formula: C21H27NaO5S MolecularWeight: 414.49085

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC(C)C1=CC=C(C=C1)OCCCS(=O)(=O)[O-])C2=CC=C(C=C2)O.[Na+]

Isomeric SMILES

CCC(CC(C)C1=CC=C(C=C1)OCCCS(=O)(=O)[O-])C2=CC=C(C=C2)O.[Na+]

InChI

InChI=1S/C21H28O5S.Na/c1-3-17(19-5-9-20(22)10-6-19)15-16(2)18-7-11-21(12-8-18)26-13-4-14-27(23,24)25;/h5-12,16-17,22H,3-4,13-15H2,1-2H3,(H,23,24,25);/q;+1/p-1