sodium 2-(4-butoxyphenyl)sulfanyl-5-(2-tridec-2-ynylphenyl)benzenesulfonate

Systemtic Name: sodium 2-(4-butoxyphenyl)sulfanyl-5-(2-tridec-2-ynylphenyl)benzenesulfonate Openeye Name: sodium 2-(4-butoxyphenyl)sulfanyl-5-(2-tridec-2-ynylphenyl)benzenesulfonate CAS Name: sodium 2-[(4-butoxyphenyl)thio]-5-(2-tridec-2-ynylphenyl)benzenesulfonate IUPAC Name: sodium 2-(4-butoxyphenyl)sulfanyl-5-(2-tridec-2-ynylphenyl)benzenesulfonate Traditional Name: sodium 2-[(4-butoxyphenyl)thio]-5-(2-tridec-2-ynylphenyl)besylate Formula: C35H43NaO4S2 MolecularWeight: 614.83329

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC#CCC1=CC=CC=C1C2=CC(=C(C=C2)SC3=CC=C(C=C3)OCCCC)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCCCCCCCCCC#CCC1=CC=CC=C1C2=CC(=C(C=C2)SC3=CC=C(C=C3)OCCCC)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C35H44O4S2.Na/c1-3-5-7-8-9-10-11-12-13-14-15-18-29-19-16-17-20-33(29)30-21-26-34(35(28-30)41(36,37)38)40-32-24-22-31(23-25-32)39-27-6-4-2;/h16-17,19-26,28H,3-13,18,27H2,1-2H3,(H,36,37,38);/q;+1/p-1