sodium 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]-3-(3-ethylphenyl)-2-methyl-propanoate

Systemtic Name: sodium 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]-3-(3-ethylphenyl)-2-methyl-propanoate Openeye Name: sodium 3-(3-ethylphenyl)-2-methyl-2-(4-thiochroman-4-ylphenoxy)propanoate CAS Name: sodium 2-[4-(3,4-dihydro-2H-1-benzothiopyran-4-yl)phenoxy]-3-(3-ethylphenyl)-2-methylpropanoate IUPAC Name: sodium 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]-3-(3-ethylphenyl)-2-methylpropanoate Traditional Name: sodium 3-(3-ethylphenyl)-2-methyl-2-(4-thiochroman-4-ylphenoxy)propionate Formula: C27H27NaO3S MolecularWeight: 454.55625

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=CC=C1)CC(C)(C(=O)[O-])OC2=CC=C(C=C2)C3CCSC4=CC=CC=C34.[Na+]

Isomeric SMILES

CCC1=CC(=CC=C1)CC(C)(C(=O)[O-])OC2=CC=C(C=C2)C3CCSC4=CC=CC=C34.[Na+]

InChI

InChI=1S/C27H28O3S.Na/c1-3-19-7-6-8-20(17-19)18-27(2,26(28)29)30-22-13-11-21(12-14-22)23-15-16-31-25-10-5-4-9-24(23)25;/h4-14,17,23H,3,15-16,18H2,1-2H3,(H,28,29);/q;+1/p-1