Molecule ID: 54166459

IUPAC Name: [4-(2-aminoethyl)-2-methoxyphenyl] hydrogen sulfate

Description: The molecule is an aryl sulfate that is 3-methoxytyramine in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a monomethoxybenzene and a primary amino compound. It derives from a 3-methoxytyramine. It is a tautomer of a 3-methoxytyramine sulfate zwitterion.

SMILES: COc1cc(CCN)ccc1OS(=O)(=O)O

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

InChI: InChI=1S/C9H13NO5S/c1-14-9-6-7(4-5-10)2-3-8(9)15-16(11,12)13/h2-3,6H,4-5,10H2,1H3,(H,11,12,13)

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: -2.4