2-[4-(4-hydroxyphenyl)carbonylpiperazin-1-ium-1-yl]ethanesulfonate

Systemtic Name: 2-[4-(4-hydroxyphenyl)carbonylpiperazin-1-ium-1-yl]ethanesulfonate Openeye Name: 2-[4-(4-hydroxybenzoyl)piperazin-1-ium-1-yl]ethanesulfonate CAS Name: 2-[4-[(4-hydroxyphenyl)-oxomethyl]-1-piperazin-1-iumyl]ethanesulfonate IUPAC Name: 2-[4-(4-hydroxybenzoyl)piperazin-1-ium-1-yl]ethanesulfonate Traditional Name: 2-[4-(4-hydroxybenzoyl)piperazin-1-ium-1-yl]ethanesulfonate Formula: C13H18N2O5S MolecularWeight: 314.35742

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCS(=O)(=O)[O-])C(=O)C2=CC=C(C=C2)O

Isomeric SMILES

C1CN(CC[NH+]1CCS(=O)(=O)[O-])C(=O)C2=CC=C(C=C2)O

InChI

InChI=1S/C13H18N2O5S/c16-12-3-1-11(2-4-12)13(17)15-7-5-14(6-8-15)9-10-21(18,19)20/h1-4,16H,5-10H2,(H,18,19,20)