sodium 4-[4-[4-(4-hydroxyphenyl)-6-(4-methylphenyl)octan-2-yl]phenoxy]butane-1-sulfonate

Systemtic Name: sodium 4-[4-[4-(4-hydroxyphenyl)-6-(4-methylphenyl)octan-2-yl]phenoxy]butane-1-sulfonate Openeye Name: sodium 4-[4-[3-(4-hydroxyphenyl)-1-methyl-5-(p-tolyl)heptyl]phenoxy]butane-1-sulfonate CAS Name: sodium 4-[4-[4-(4-hydroxyphenyl)-6-(4-methylphenyl)octan-2-yl]phenoxy]-1-butanesulfonate IUPAC Name: sodium 4-[4-[4-(4-hydroxyphenyl)-6-(4-methylphenyl)octan-2-yl]phenoxy]butane-1-sulfonate Traditional Name: sodium 4-[4-[3-(4-hydroxyphenyl)-1-methyl-5-(p-tolyl)heptyl]phenoxy]butane-1-sulfonate Formula: C31H39NaO5S MolecularWeight: 546.69313

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(CC(CC(C)C1=CC=C(C=C1)OCCCCS(=O)(=O)[O-])C2=CC=C(C=C2)O)C3=CC=C(C=C3)C.[Na+]

Isomeric SMILES

CCC(CC(CC(C)C1=CC=C(C=C1)OCCCCS(=O)(=O)[O-])C2=CC=C(C=C2)O)C3=CC=C(C=C3)C.[Na+]

InChI

InChI=1S/C31H40O5S.Na/c1-4-25(27-9-7-23(2)8-10-27)22-29(28-11-15-30(32)16-12-28)21-24(3)26-13-17-31(18-14-26)36-19-5-6-20-37(33,34)35;/h7-18,24-25,29,32H,4-6,19-22H2,1-3H3,(H,33,34,35);/q;+1/p-1