Molecule ID: 6994150

IUPAC Name: 4-isothiocyanatobenzoate

Description: The molecule is the benzoate anion formed by proton loss from the carboxy group of 4-isothiocyanatobenzoic acid It is a conjugate base of a 4-isothiocyanatobenzoic acid.

SMILES: O=C([O-])c1ccc(N=C=S)cc1

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

InChI: InChI=1S/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)9-5-12/h1-4H,(H,10,11)/p-1

Molecular Properties:
- Polar Surface Area: 84.6 Ų
- LogP: 4.2