[3-[methyl(propyl)amino]-1-methylsulfonyloxy-propyl] methanesulfonate; sulfo 4-phenylbenzenesulfonate

Systemtic Name: [3-[methyl(propyl)amino]-1-methylsulfonyloxy-propyl] methanesulfonate; sulfo 4-phenylbenzenesulfonate Openeye Name: [3-[methyl(propyl)amino]-1-methylsulfonyloxy-propyl] methanesulfonate; sulfo 4-phenylbenzenesulfonate CAS Name: methanesulfonic acid [3-[methyl(propyl)amino]-1-methylsulfonyloxypropyl] ester; 4-phenylbenzenesulfonic acid sulfo ester IUPAC Name: [3-[methyl(propyl)amino]-1-methylsulfonyloxypropyl] methanesulfonate; sulfo 4-phenylbenzenesulfonate Traditional Name: methanesulfonic acid [3-[methyl(propyl)amino]-1-methylsulfonyloxy-propyl] ester; 4-phenylbenzenesulfonic acid sulfo ester Formula: C21H31NO12S4 MolecularWeight: 617.73034

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Descriptors Computed from Structure

Canonical SMILES:

CCCN(C)CCC(OS(=O)(=O)C)OS(=O)(=O)C.C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)OS(=O)(=O)O

Isomeric SMILES

CCCN(C)CCC(OS(=O)(=O)C)OS(=O)(=O)C.C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)OS(=O)(=O)O

InChI

InChI=1S/C12H10O6S2.C9H21NO6S2/c13-19(14,18-20(15,16)17)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-5-7-10(2)8-6-9(15-17(3,11)12)16-18(4,13)14/h1-9H,(H,15,16,17);9H,5-8H2,1-4H3