Molecule ID: 65858

IUPAC Name: 3-ethyl-7-propan-2-ylazulene-1-sulfonic acid

Description: The molecule is a member of the class of azulenes carrying sulfo, ethyl and isopropyl substituents at positions 1, 3 and 7 respectively. Used (in the form of its sodium salt) for treatment of gastric ulcers. It has a role as an anti-ulcer drug and a thromboxane A2 antagonist. It is an arenesulfonic acid and a member of azulenes. It is a conjugate acid of an egualen(1-).

SMILES: CCc1cc(S(=O)(=O)O)c2cc(C(C)C)cccc1-2

SELFIES: [C][C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][P][Ring1][#Branch2]

InChI: InChI=1S/C15H18O3S/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14/h5-10H,4H2,1-3H3,(H,16,17,18)

Molecular Properties:
- Polar Surface Area: 62.8 Ų
- LogP: 3.6