tricalcium [oxidanyl(phosphonato)methyl]-phenoxy-phosphinate

Systemtic Name: tricalcium [oxidanyl(phosphonato)methyl]-phenoxy-phosphinate Openeye Name: tricalcium [hydroxy(phosphonato)methyl]-phenoxy-phosphinate CAS Name: tricalcium [hydroxy(phosphonato)methyl]-phenoxyphosphinate IUPAC Name: tricalcium [hydroxy(phosphonato)methyl]-phenoxyphosphinate Traditional Name: tricalcium [hydroxy(phosphonato)methyl]-phenoxy-phosphinate Formula: C14H14Ca3O14P4 MolecularWeight: 650.381604

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)OP(=O)(C(O)P(=O)([O-])[O-])[O-].C1=CC=C(C=C1)OP(=O)(C(O)P(=O)([O-])[O-])[O-].[Ca+2].[Ca+2].[Ca+2]

Isomeric SMILES

C1=CC=C(C=C1)OP(=O)(C(O)P(=O)([O-])[O-])[O-].C1=CC=C(C=C1)OP(=O)(C(O)P(=O)([O-])[O-])[O-].[Ca+2].[Ca+2].[Ca+2]

InChI

InChI=1S/2C7H10O7P2.3Ca/c2*8-7(15(9,10)11)16(12,13)14-6-4-2-1-3-5-6;;;/h2*1-5,7-8H,(H,12,13)(H2,9,10,11);;;/q;;3*+2/p-6