calcium;3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;dihypochlorite;hydrate;hydrofluoride

C14H36CaCl2F2O8P2 — CID 159721855

About calcium;3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;dihypochlorite;hydrate;hydrofluoride

calcium;3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;dihypochlorite;hydrate;hydrofluoride (PubChem CID 159721855) has the molecular formula C14H36CaCl2F2O8P2 and a molecular weight of 543.36 g/mol. Its IUPAC name is calcium;3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;dihypochlorite;hydrate;hydrofluoride.

Molecular Properties

• Compound Name: calcium;3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;dihypochlorite;hydrate;hydrofluoride
• PubChem CID: 159721855
• Molecular Formula: C14H36CaCl2F2O8P2
• Molecular Weight: 543.36 g/mol
• Exact Mass: 542.09
• IUPAC Name: calcium;3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;dihypochlorite;hydrate;hydrofluoride
• SMILES: CC(OP(C)(=O)F)C(C)(C)C.CC(OP(C)(=O)O)C(C)(C)C.F.O.[Ca+2].[O-]Cl.[O-]Cl
• InChI: InChI=1S/C7H16FO2P.C7H17O3P.Ca.2ClO.FH.H2O/c2*1-6(7(2,3)4)10-11(5,8)9;;2*1-2;;/h6H,1-5H3;6H,1-5H3,(H,8,9);;;;1H;1H2/q;;+2;2*-1
• InChIKey: FPWCKTOVCIUENF-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 150.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.36
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of calcium;3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;dihypochlorite;hydrate;hydrofluoride?

The IUPAC name of calcium;3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;dihypochlorite;hydrate;hydrofluoride (CID 159721855) is calcium;3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;dihypochlorite;hydrate;hydrofluoride.

What is the SMILES notation for calcium;3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;dihypochlorite;hydrate;hydrofluoride?

The canonical SMILES for calcium;3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;dihypochlorite;hydrate;hydrofluoride is CC(OP(C)(=O)F)C(C)(C)C.CC(OP(C)(=O)O)C(C)(C)C.F.O.[Ca+2].[O-]Cl.[O-]Cl.

What is the InChIKey of calcium;3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;dihypochlorite;hydrate;hydrofluoride?

The InChIKey is FPWCKTOVCIUENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16FO2P.C7H17O3P.Ca.2ClO.FH.H2O/c2*1-6(7(2,3)4)10-11(5,8)9;;2*1-2;;/h6H,1-5H3;6H,1-5H3,(H,8,9);;;;1H;1H2/q;;+2;2*-1;;.

What are the key properties of calcium;3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;dihypochlorite;hydrate;hydrofluoride?

calcium;3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;dihypochlorite;hydrate;hydrofluoride has a molecular weight of 543.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;dihypochlorite;hydrate;hydrofluoride is sourced from PubChem (CID 159721855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).