trisodium;[dichloro(phosphonato)methyl]-propan-2-yloxyphosphinate

C4H7Cl2Na3O6P2 — CID 15786046

IUPACtrisodium;[dichloro(phosphonato)methyl]-propan-2-yloxyphosphinate
SMILESCC(C)OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C4H10Cl2O6P2.3Na/c1-3(2)12-14(10,11)4(5,6)13(7,8)9;;;/h3H,1-2H3,(H,10,11)(H2,7,8,9);;;/q;3*+1/p-3
InChIKeyNZHJCEPFCYFMCJ-UHFFFAOYSA-K
MW352.92 g/mol
LogP-9.02
Rot. Bonds4

About trisodium;[dichloro(phosphonato)methyl]-propan-2-yloxyphosphinate

trisodium;[dichloro(phosphonato)methyl]-propan-2-yloxyphosphinate (PubChem CID 15786046) has the molecular formula C4H7Cl2Na3O6P2 and a molecular weight of 352.92 g/mol. Its IUPAC name is trisodium;[dichloro(phosphonato)methyl]-propan-2-yloxyphosphinate.

Molecular Properties

Compound Nametrisodium;[dichloro(phosphonato)methyl]-propan-2-yloxyphosphinate
PubChem CID15786046
Molecular FormulaC4H7Cl2Na3O6P2
Molecular Weight352.92 g/mol
Exact Mass351.88
IUPAC Nametrisodium;[dichloro(phosphonato)methyl]-propan-2-yloxyphosphinate
SMILESCC(C)OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C4H10Cl2O6P2.3Na/c1-3(2)12-14(10,11)4(5,6)13(7,8)9;;;/h3H,1-2H3,(H,10,11)(H2,7,8,9);;;/q;3*+1/p-3
InChIKeyNZHJCEPFCYFMCJ-UHFFFAOYSA-K
XLogP-9.02
TPSA112.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.92
LogP ≤ 5-9.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[dichloro-di(propan-2-yloxy)phosphorylmethyl]-di(propan-2-yloxy)phosphoryloxyphosphinate
CID 23419610
disodium;[dichloro(phosphonato)methyl]-dioxido-oxo-λ5-phosphane
CID 23619782
copper bis(dipropan-2-yl phosphate)
CID 159825108
[dichloro(phosphonato)methyl]-dioxido-oxo-λ5-phosphane;bis(lead(2+))
CID 88723359
2-chloro-2-[fluoro(propan-2-yloxy)phosphoryl]propane
CID 151495462
calcium;dihydrogen phosphate;propan-2-yl hydrogen phosphate
CID 175259848
2-dimethylphosphoryloxypropane
CID 12572720
potassium;hydride;propan-2-yl dihydrogen phosphate
CID 173374044
3-chloro-1-di(propan-2-yloxy)phosphoryl-3,3-difluoroprop-1-yne
CID 134922782
beryllium fluoro phosphate
CID 175504741
2-[(chloroamino)-propan-2-yloxyphosphoryl]oxypropane
CID 175183070
octasodium;dioxido-oxo-(1,1,1-triphosphonatopropan-2-yl)-λ5-phosphane
CID 19967714

Frequently Asked Questions

What is the IUPAC name of trisodium;[dichloro(phosphonato)methyl]-propan-2-yloxyphosphinate?
The IUPAC name of trisodium;[dichloro(phosphonato)methyl]-propan-2-yloxyphosphinate (CID 15786046) is trisodium;[dichloro(phosphonato)methyl]-propan-2-yloxyphosphinate.
What is the SMILES notation for trisodium;[dichloro(phosphonato)methyl]-propan-2-yloxyphosphinate?
The canonical SMILES for trisodium;[dichloro(phosphonato)methyl]-propan-2-yloxyphosphinate is CC(C)OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;[dichloro(phosphonato)methyl]-propan-2-yloxyphosphinate?
The InChIKey is NZHJCEPFCYFMCJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C4H10Cl2O6P2.3Na/c1-3(2)12-14(10,11)4(5,6)13(7,8)9;;;/h3H,1-2H3,(H,10,11)(H2,7,8,9);;;/q;3*+1/p-3.
What are the key properties of trisodium;[dichloro(phosphonato)methyl]-propan-2-yloxyphosphinate?
trisodium;[dichloro(phosphonato)methyl]-propan-2-yloxyphosphinate has a molecular weight of 352.92 g/mol, XLogP of -9.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;[dichloro(phosphonato)methyl]-propan-2-yloxyphosphinate is sourced from PubChem (CID 15786046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).