hexadecyl 3-methyl-2-sulfooxy-tridecanoate

Systemtic Name: hexadecyl 3-methyl-2-sulfooxy-tridecanoate Openeye Name: hexadecyl 3-methyl-2-sulfooxy-tridecanoate CAS Name: 3-methyl-2-sulfooxytridecanoic acid hexadecyl ester IUPAC Name: hexadecyl 3-methyl-2-sulfooxytridecanoate Traditional Name: 3-methyl-2-sulfoxy-tridecanoic acid cetyl ester Formula: C30H60O6S MolecularWeight: 548.8588

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC(=O)C(C(C)CCCCCCCCCC)OS(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCOC(=O)C(C(C)CCCCCCCCCC)OS(=O)(=O)O

InChI

InChI=1S/C30H60O6S/c1-4-6-8-10-12-14-15-16-17-18-19-21-23-25-27-35-30(31)29(36-37(32,33)34)28(3)26-24-22-20-13-11-9-7-5-2/h28-29H,4-27H2,1-3H3,(H,32,33,34)