Molecule ID: 2733794

IUPAC Name: (5-bromo-4-chloro-1H-indol-3-yl) hydrogen sulfate

Description: The molecule is an aryl sulfate that is indoxyl sulfate in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organobromine compound, an organochlorine compound, a member of indoles and an aryl sulfate. It derives from an indoxyl.

SMILES: O=S(=O)(O)Oc1c[nH]c2ccc(Br)c(Cl)c12

SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][O][Ring1][Branch2]

InChI: InChI=1S/C8H5BrClNO4S/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14/h1-3,11H,(H,12,13,14)

Molecular Properties:
- Polar Surface Area: 87.8 Ų
- LogP: 2.4