3-phenylpropanoic acid; sulfooxy hydrogen sulfate

Systemtic Name: 3-phenylpropanoic acid; sulfooxy hydrogen sulfate Openeye Name: 3-phenylpropanoic acid; sulfooxy hydrogen sulfate CAS Name: 3-phenylpropanoic acid; sulfuric acid sulfooxy ester IUPAC Name: 3-phenylpropanoic acid; sulfooxy hydrogen sulfate Traditional Name: hydrocinnamic acid; sulfuric acid sulfoxy ester Formula: C9H12O10S2 MolecularWeight: 344.31558

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCC(=O)O.OS(=O)(=O)OOS(=O)(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CCC(=O)O.OS(=O)(=O)OOS(=O)(=O)O

InChI

InChI=1S/C9H10O2.H2O8S2/c10-9(11)7-6-8-4-2-1-3-5-8;1-9(2,3)7-8-10(4,5)6/h1-5H,6-7H2,(H,10,11);(H,1,2,3)(H,4,5,6)