3,5-bis[(1,1-diphosphonoethylamino)methyl]-4-oxidanyl-benzenesulfonic acid

Systemtic Name: 3,5-bis[(1,1-diphosphonoethylamino)methyl]-4-oxidanyl-benzenesulfonic acid Openeye Name: 3,5-bis[(1,1-diphosphonoethylamino)methyl]-4-hydroxy-benzenesulfonic acid CAS Name: 3,5-bis[(1,1-diphosphonoethylamino)methyl]-4-hydroxybenzenesulfonic acid IUPAC Name: 3,5-bis[(1,1-diphosphonoethylamino)methyl]-4-hydroxybenzenesulfonic acid Traditional Name: 3,5-bis[(1,1-diphosphonoethylamino)methyl]-4-hydroxy-besylic acid Formula: C12H24N2O16P4S MolecularWeight: 608.282804

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Descriptors Computed from Structure

Canonical SMILES:

CC(NCC1=CC(=CC(=C1O)CNC(C)(P(=O)(O)O)P(=O)(O)O)S(=O)(=O)O)(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

CC(NCC1=CC(=CC(=C1O)CNC(C)(P(=O)(O)O)P(=O)(O)O)S(=O)(=O)O)(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C12H24N2O16P4S/c1-11(31(16,17)18,32(19,20)21)13-5-7-3-9(35(28,29)30)4-8(10(7)15)6-14-12(2,33(22,23)24)34(25,26)27/h3-4,13-15H,5-6H2,1-2H3,(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H,28,29,30)