2-(4-tert-butylphenyl)sulfonyl-8-phenyl-octanoic acid; 2-phenethylsulfonyl-8-phenyl-octanoic acid

Systemtic Name: 2-(4-tert-butylphenyl)sulfonyl-8-phenyl-octanoic acid; 2-phenethylsulfonyl-8-phenyl-octanoic acid Openeye Name: 2-(4-tert-butylphenyl)sulfonyl-8-phenyl-octanoic acid; 2-phenethylsulfonyl-8-phenyl-octanoic acid CAS Name: 2-(4-tert-butylphenyl)sulfonyl-8-phenyloctanoic acid; 2-phenethylsulfonyl-8-phenyloctanoic acid IUPAC Name: 2-(4-tert-butylphenyl)sulfonyl-8-phenyloctanoic acid; 2-phenethylsulfonyl-8-phenyloctanoic acid Traditional Name: 2-(4-tert-butylphenyl)sulfonyl-8-phenyl-caprylic acid; 2-phenethylsulfonyl-8-phenyl-caprylic acid Formula: C46H60O8S2 MolecularWeight: 805.0938

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)C(CCCCCCC2=CC=CC=C2)C(=O)O.C1=CC=C(C=C1)CCCCCCC(C(=O)O)S(=O)(=O)CCC2=CC=CC=C2

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)C(CCCCCCC2=CC=CC=C2)C(=O)O.C1=CC=C(C=C1)CCCCCCC(C(=O)O)S(=O)(=O)CCC2=CC=CC=C2

InChI

InChI=1S/C24H32O4S.C22H28O4S/c1-24(2,3)20-15-17-21(18-16-20)29(27,28)22(23(25)26)14-10-5-4-7-11-19-12-8-6-9-13-19;23-22(24)21(27(25,26)18-17-20-14-8-4-9-15-20)16-10-2-1-5-11-19-12-6-3-7-13-19/h6,8-9,12-13,15-18,22H,4-5,7,10-11,14H2,1-3H3,(H,25,26);3-4,6-9,12-15,21H,1-2,5,10-11,16-18H2,(H,23,24)