5-(3-methylsulfonylsulfanylpropanoylamino)-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-(3-methylsulfonylsulfanylpropanoylamino)-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 2-(3-hydroxy-6-oxo-xanthen-9-yl)-5-(3-methylsulfonylsulfanylpropanoylamino)benzoic acid CAS Name: 2-(3-hydroxy-6-oxo-9-xanthenyl)-5-[[3-(methylsulfonylthio)-1-oxopropyl]amino]benzoic acid IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylsulfonylsulfanylpropanoylamino)benzoic acid Traditional Name: 2-(3-hydroxy-6-keto-xanthen-9-yl)-5-[3-(mesylthio)propanoylamino]benzoic acid Formula: C24H19NO8S2 MolecularWeight: 513.53956

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)SCCC(=O)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

Isomeric SMILES

CS(=O)(=O)SCCC(=O)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

InChI

InChI=1S/C24H19NO8S2/c1-35(31,32)34-9-8-22(28)25-13-2-5-16(19(10-13)24(29)30)23-17-6-3-14(26)11-20(17)33-21-12-15(27)4-7-18(21)23/h2-7,10-12,26H,8-9H2,1H3,(H,25,28)(H,29,30)