(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate benzoate

Systemtic Name: (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate benzoate Openeye Name: (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate benzoate CAS Name: (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate benzoate IUPAC Name: (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate benzoate Traditional Name: (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate benzoate Formula: C13H23O26P6- MolecularWeight: 781.148686

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)[O-].C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

Isomeric SMILES

C1=CC=C(C=C1)C(=O)[O-].C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

InChI

InChI=1S/C7H6O2.C6H18O24P6/c8-7(9)6-4-2-1-3-5-6;7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-5H,(H,8,9);1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-1