1-phosphonopropylphosphonic acid; 1,4,4-triphosphonobutylphosphonic acid

Systemtic Name: 1-phosphonopropylphosphonic acid; 1,4,4-triphosphonobutylphosphonic acid Openeye Name: 1-phosphonopropylphosphonic acid; 1,4,4-triphosphonobutylphosphonic acid CAS Name: 1-phosphonopropylphosphonic acid; 1,4,4-triphosphonobutylphosphonic acid IUPAC Name: 1-phosphonopropylphosphonic acid; 1,4,4-triphosphonobutylphosphonic acid Traditional Name: 1-phosphonopropylphosphonic acid; 1,4,4-triphosphonobutylphosphonic acid Formula: C15H52O42P14 MolecularWeight: 1338.180834

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Descriptors Computed from Structure

Canonical SMILES:

CCC(P(=O)(O)O)P(=O)(O)O.C(CC(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O.C(CC(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O.C(CC(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

CCC(P(=O)(O)O)P(=O)(O)O.C(CC(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O.C(CC(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O.C(CC(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/3C4H14O12P4.C3H10O6P2/c3*5-17(6,7)3(18(8,9)10)1-2-4(19(11,12)13)20(14,15)16;1-2-3(10(4,5)6)11(7,8)9/h3*3-4H,1-2H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16);3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9)