4-[[4,4-dimethyl-2-[3-(octadecylcarbamoyl)phenyl]sulfanyl-3-oxidanylidene-pentanoyl]amino]benzenesulfonic acid

Systemtic Name: 4-[[4,4-dimethyl-2-[3-(octadecylcarbamoyl)phenyl]sulfanyl-3-oxidanylidene-pentanoyl]amino]benzenesulfonic acid Openeye Name: 4-[[4,4-dimethyl-2-[3-(octadecylcarbamoyl)phenyl]sulfanyl-3-oxo-pentanoyl]amino]benzenesulfonic acid CAS Name: 4-[[4,4-dimethyl-2-[[3-[(octadecylamino)-oxomethyl]phenyl]thio]-1,3-dioxopentyl]amino]benzenesulfonic acid IUPAC Name: 4-[[4,4-dimethyl-2-[3-(octadecylcarbamoyl)phenyl]sulfanyl-3-oxopentanoyl]amino]benzenesulfonic acid Traditional Name: 4-[[3-keto-4,4-dimethyl-2-[[3-(stearylcarbamoyl)phenyl]thio]pentanoyl]amino]besylic acid Formula: C38H58N2O6S2 MolecularWeight: 703.00692

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCNC(=O)C1=CC(=CC=C1)SC(C(=O)C(C)(C)C)C(=O)NC2=CC=C(C=C2)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCNC(=O)C1=CC(=CC=C1)SC(C(=O)C(C)(C)C)C(=O)NC2=CC=C(C=C2)S(=O)(=O)O

InChI

InChI=1S/C38H58N2O6S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-39-36(42)30-22-21-23-32(29-30)47-34(35(41)38(2,3)4)37(43)40-31-24-26-33(27-25-31)48(44,45)46/h21-27,29,34H,5-20,28H2,1-4H3,(H,39,42)(H,40,43)(H,44,45,46)