calcium 3-acetamido-2-phenyl-propane-1-sulfonate

Systemtic Name: calcium 3-acetamido-2-phenyl-propane-1-sulfonate Openeye Name: calcium 3-acetamido-2-phenyl-propane-1-sulfonate CAS Name: calcium 3-acetamido-2-phenyl-1-propanesulfonate IUPAC Name: calcium 3-acetamido-2-phenylpropane-1-sulfonate Traditional Name: calcium 3-acetamido-2-phenyl-propane-1-sulfonate Formula: C22H28CaN2O8S2 MolecularWeight: 552.67432

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NCC(CS(=O)(=O)[O-])C1=CC=CC=C1.CC(=O)NCC(CS(=O)(=O)[O-])C1=CC=CC=C1.[Ca+2]

Isomeric SMILES

CC(=O)NCC(CS(=O)(=O)[O-])C1=CC=CC=C1.CC(=O)NCC(CS(=O)(=O)[O-])C1=CC=CC=C1.[Ca+2]

InChI

InChI=1S/2C11H15NO4S.Ca/c2*1-9(13)12-7-11(8-17(14,15)16)10-5-3-2-4-6-10;/h2*2-6,11H,7-8H2,1H3,(H,12,13)(H,14,15,16);/q;;+2/p-2