3-[methyl(3-methylsulfonyloxypropyl)amino]propyl methanesulfonate; 4-(4-sulfophenyl)benzenesulfonic acid

Systemtic Name: 3-[methyl(3-methylsulfonyloxypropyl)amino]propyl methanesulfonate; 4-(4-sulfophenyl)benzenesulfonic acid Openeye Name: 3-[methyl(3-methylsulfonyloxypropyl)amino]propyl methanesulfonate; 4-(4-sulfophenyl)benzenesulfonic acid CAS Name: methanesulfonic acid 3-[methyl(3-methylsulfonyloxypropyl)amino]propyl ester; 4-(4-sulfophenyl)benzenesulfonic acid IUPAC Name: 3-[methyl(3-methylsulfonyloxypropyl)amino]propyl methanesulfonate; 4-(4-sulfophenyl)benzenesulfonic acid Traditional Name: methanesulfonic acid 3-[methyl(3-methylsulfonyloxypropyl)amino]propyl ester; 4-(4-sulfophenyl)besylic acid Formula: C21H31NO12S4 MolecularWeight: 617.73034

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCCOS(=O)(=O)C)CCCOS(=O)(=O)C.C1=CC(=CC=C1C2=CC=C(C=C2)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CN(CCCOS(=O)(=O)C)CCCOS(=O)(=O)C.C1=CC(=CC=C1C2=CC=C(C=C2)S(=O)(=O)O)S(=O)(=O)O

InChI

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