2-(4-methylsulfanylphenyl)-2,4-diphosphono-pentanedioic acid

Systemtic Name: 2-(4-methylsulfanylphenyl)-2,4-diphosphono-pentanedioic acid Openeye Name: 2-(4-methylsulfanylphenyl)-2,4-diphosphono-pentanedioic acid CAS Name: 2-[4-(methylthio)phenyl]-2,4-diphosphonopentanedioic acid IUPAC Name: 2-(4-methylsulfanylphenyl)-2,4-diphosphonopentanedioic acid Traditional Name: 2-[4-(methylthio)phenyl]-2,4-diphosphono-glutaric acid Formula: C12H16O10P2S MolecularWeight: 414.261962

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(CC(C(=O)O)P(=O)(O)O)(C(=O)O)P(=O)(O)O

Isomeric SMILES

CSC1=CC=C(C=C1)C(CC(C(=O)O)P(=O)(O)O)(C(=O)O)P(=O)(O)O

InChI

InChI=1S/C12H16O10P2S/c1-25-8-4-2-7(3-5-8)12(11(15)16,24(20,21)22)6-9(10(13)14)23(17,18)19/h2-5,9H,6H2,1H3,(H,13,14)(H,15,16)(H2,17,18,19)(H2,20,21,22)