6-(4-ethanoyl-3-oxidanyl-phenyl)sulfanyl-6-(4-nonylphenyl)-5-oxidanyl-hexanoate hydrate

Systemtic Name: 6-(4-ethanoyl-3-oxidanyl-phenyl)sulfanyl-6-(4-nonylphenyl)-5-oxidanyl-hexanoate hydrate Openeye Name: 6-(4-acetyl-3-hydroxy-phenyl)sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoate hydrate CAS Name: 6-[(4-acetyl-3-hydroxyphenyl)thio]-5-hydroxy-6-(4-nonylphenyl)hexanoate hydrate IUPAC Name: 6-(4-acetyl-3-hydroxyphenyl)sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoate hydrate Traditional Name: 6-[(4-acetyl-3-hydroxy-phenyl)thio]-5-hydroxy-6-(4-nonylphenyl)hexanoate hydrate Formula: C29H41O6S- MolecularWeight: 517.69724

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC1=CC=C(C=C1)C(C(CCCC(=O)[O-])O)SC2=CC(=C(C=C2)C(=O)C)O.O

Isomeric SMILES

CCCCCCCCCC1=CC=C(C=C1)C(C(CCCC(=O)[O-])O)SC2=CC(=C(C=C2)C(=O)C)O.O

InChI

InChI=1S/C29H40O5S.H2O/c1-3-4-5-6-7-8-9-11-22-14-16-23(17-15-22)29(26(31)12-10-13-28(33)34)35-24-18-19-25(21(2)30)27(32)20-24;/h14-20,26,29,31-32H,3-13H2,1-2H3,(H,33,34);1H2/p-1