Molecule ID: 137333840

IUPAC Name: (4S)-2-(6-sulfonatooxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate

Description: The molecule is the conjugate base of firefly sulfoluciferin; major species at pH 7.3. It is an aryl sulfate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a firefly sulfoluciferin. It is an enantiomer of a firefly L-sulfoluciferin(2-).

SMILES: O=C([O-])[C@H]1CSC(c2nc3ccc(OS(=O)(=O)[O-])cc3s2)=N1

SELFIES: [O][=C][Branch1][C][O-1][C@H1][C][S][C][Branch2][Ring1][=Branch2][C][=N][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][S][Ring1][=C][=N][Ring2][Ring1][Ring1]

InChI: InChI=1S/C11H8N2O6S3/c14-11(15)7-4-20-9(13-7)10-12-6-2-1-5(3-8(6)21-10)19-22(16,17)18/h1-3,7H,4H2,(H,14,15)(H,16,17,18)/p-2/t7-/m1/s1

Molecular Properties:
- Polar Surface Area: 194.0 Ų
- LogP: 2.2