[4-(hexadecylsulfanylmethyl)-5-methylsulfonyloxy-5-oxidanyl-pentan-2-yl] benzoate

Systemtic Name: [4-(hexadecylsulfanylmethyl)-5-methylsulfonyloxy-5-oxidanyl-pentan-2-yl] benzoate Openeye Name: [3-(hexadecylsulfanylmethyl)-4-hydroxy-1-methyl-4-methylsulfonyloxy-butyl] benzoate CAS Name: benzoic acid [4-[(hexadecylthio)methyl]-5-hydroxy-5-methylsulfonyloxypentan-2-yl] ester IUPAC Name: [4-(hexadecylsulfanylmethyl)-5-hydroxy-5-methylsulfonyloxypentan-2-yl] benzoate Traditional Name: benzoic acid [3-[(cetylthio)methyl]-4-hydroxy-1-methyl-4-methylsulfonyloxy-butyl] ester Formula: C30H52O6S2 MolecularWeight: 572.86028

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCSCC(CC(C)OC(=O)C1=CC=CC=C1)C(O)OS(=O)(=O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCSCC(CC(C)OC(=O)C1=CC=CC=C1)C(O)OS(=O)(=O)C

InChI

InChI=1S/C30H52O6S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-37-25-28(30(32)36-38(3,33)34)24-26(2)35-29(31)27-21-18-17-19-22-27/h17-19,21-22,26,28,30,32H,4-16,20,23-25H2,1-3H3