Molecule ID: 46186773

IUPAC Name: 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxo-4a,9a-dihydroxanthen-9-yl)benzoic acid

Description: The molecule is an organoiodine compound that is the ring opened tautomer of fluorescein substituted at positions 2, 4, 5 and 7 by iodo groups. It has a role as a fluorescent dye. It is a xanthene dye, an organoiodine compound, a member of phenols and a member of benzoic acids. It derives from a fluorescein. It is a conjugate acid of an erythrosin(2-).

SMILES: O=C1C(I)=CC2=C(c3ccccc3C(=O)O)C3C=C(I)C(O)=C(I)C3OC2=C1I

SELFIES: [O][=C][C][Branch1][C][I][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][I][C][Branch1][C][O][=C][Branch1][C][I][C][Ring1][=Branch2][O][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][O][I]

InChI: InChI=1S/C20H10I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,9,18,25H,(H,27,28)

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 3.7