Molecule ID: 9821318

IUPAC Name: [4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl] hydrogen sulfate

Description: The molecule is an aryl sulfate that is phenyl hydrogen sulfate substituted by a (1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dien-1-yl group at position 4. An Aspergillus metabolite isolated from Aspergillus and Aspergillus fumigatus. It has a role as an Aspergillus metabolite. It is an aryl sulfate, an aromatic ether and an isocyanide.

SMILES: [C-]#[N+]C(=C\c1ccc(OC)cc1)/C(=C/c1ccc(OS(=O)(=O)O)cc1)[N+]#[C-]

SELFIES: [C-1][#N+1][C][=Branch1][=C][=C][\C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][/C][=Branch2][Ring1][Branch1][=C][/C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][N+1][#C-1]

InChI: InChI=1S/C19H14N2O5S/c1-20-18(12-14-4-8-16(25-3)9-5-14)19(21-2)13-15-6-10-17(11-7-15)26-27(22,23)24/h4-13H,3H3,(H,22,23,24)/b18-12-,19-13-

Molecular Properties:
- Polar Surface Area: 89.9 Ų
- LogP: 2.9