Molecule ID: 23830

IUPAC Name: 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate

Description: The molecule is a HEPES that is ethanesulfonate substituted by a 4-(2-hydroxyethyl)piperazin-4-ium-1-yl group at position 2. It is a conjugate acid of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate. It is a tautomer of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.

SMILES: O=S(=O)(O)CCN1CCN(CCO)CC1

SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2]

InChI: InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)

Molecular Properties:
- Polar Surface Area: 93.5 Ų
- LogP: -4.1