2-[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-oxidanyl-butanoyl]oxyethyl benzoate

Systemtic Name: 2-[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-oxidanyl-butanoyl]oxyethyl benzoate Openeye Name: 2-[4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-butanoyl]oxyethyl benzoate CAS Name: benzoic acid 2-[4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-1-oxobutoxy]ethyl ester IUPAC Name: 2-[4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoyl]oxyethyl benzoate Traditional Name: benzoic acid 2-[4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-butanoyl]oxyethyl ester Formula: C20H29NO9S MolecularWeight: 459.51056

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NCCCS(=O)(=O)OCC(C)(C)C(C(=O)OCCOC(=O)C1=CC=CC=C1)O

Isomeric SMILES

CC(=O)NCCCS(=O)(=O)OCC(C)(C)C(C(=O)OCCOC(=O)C1=CC=CC=C1)O

InChI

InChI=1S/C20H29NO9S/c1-15(22)21-10-7-13-31(26,27)30-14-20(2,3)17(23)19(25)29-12-11-28-18(24)16-8-5-4-6-9-16/h4-6,8-9,17,23H,7,10-14H2,1-3H3,(H,21,22)