2-methyl-3-sulfinato-propanoate; (phenylmethyl)azanium

Systemtic Name: 2-methyl-3-sulfinato-propanoate; (phenylmethyl)azanium Openeye Name: benzylammonium; 2-methyl-3-sulfinato-propanoate CAS Name: 2-methyl-3-sulfinatopropanoate; (phenylmethyl)ammonium IUPAC Name: benzylazanium; 2-methyl-3-sulfinatopropanoate Traditional Name: benzylammonium; 2-methyl-3-sulfinato-propionate Formula: C18H26N2O4S MolecularWeight: 366.47504

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CS(=O)[O-])C(=O)[O-].C1=CC=C(C=C1)C[NH3+].C1=CC=C(C=C1)C[NH3+]

Isomeric SMILES

CC(CS(=O)[O-])C(=O)[O-].C1=CC=C(C=C1)C[NH3+].C1=CC=C(C=C1)C[NH3+]

InChI

InChI=1S/2C7H9N.C4H8O4S/c2*8-6-7-4-2-1-3-5-7;1-3(4(5)6)2-9(7)8/h2*1-5H,6,8H2;3H,2H2,1H3,(H,5,6)(H,7,8)