[dichloro-[hydroxy(propan-2-yloxy)phosphoryl]methyl]phosphonic acid

C4H10Cl2O6P2 — CID 11748162

IUPAC[dichloro-[hydroxy(propan-2-yloxy)phosphoryl]methyl]phosphonic acid
SMILESCC(C)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O
InChIInChI=1S/C4H10Cl2O6P2/c1-3(2)12-14(10,11)4(5,6)13(7,8)9/h3H,1-2H3,(H,10,11)(H2,7,8,9)
InChIKeyMWBPXSVUZLBEIY-UHFFFAOYSA-N
MW286.97 g/mol
LogP1.86
Rot. Bonds4

About [dichloro-[hydroxy(propan-2-yloxy)phosphoryl]methyl]phosphonic acid

[dichloro-[hydroxy(propan-2-yloxy)phosphoryl]methyl]phosphonic acid (PubChem CID 11748162) has the molecular formula C4H10Cl2O6P2 and a molecular weight of 286.97 g/mol. Its IUPAC name is [dichloro-[hydroxy(propan-2-yloxy)phosphoryl]methyl]phosphonic acid.

Molecular Properties

Compound Name[dichloro-[hydroxy(propan-2-yloxy)phosphoryl]methyl]phosphonic acid
PubChem CID11748162
Molecular FormulaC4H10Cl2O6P2
Molecular Weight286.97 g/mol
Exact Mass285.93
IUPAC Name[dichloro-[hydroxy(propan-2-yloxy)phosphoryl]methyl]phosphonic acid
SMILESCC(C)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O
InChIInChI=1S/C4H10Cl2O6P2/c1-3(2)12-14(10,11)4(5,6)13(7,8)9/h3H,1-2H3,(H,10,11)(H2,7,8,9)
InChIKeyMWBPXSVUZLBEIY-UHFFFAOYSA-N
XLogP1.86
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.97
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [dichloro-[hydroxy(propan-2-yloxy)phosphoryl]methyl]phosphonic acid?
The IUPAC name of [dichloro-[hydroxy(propan-2-yloxy)phosphoryl]methyl]phosphonic acid (CID 11748162) is [dichloro-[hydroxy(propan-2-yloxy)phosphoryl]methyl]phosphonic acid.
What is the SMILES notation for [dichloro-[hydroxy(propan-2-yloxy)phosphoryl]methyl]phosphonic acid?
The canonical SMILES for [dichloro-[hydroxy(propan-2-yloxy)phosphoryl]methyl]phosphonic acid is CC(C)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O.
What is the InChIKey of [dichloro-[hydroxy(propan-2-yloxy)phosphoryl]methyl]phosphonic acid?
The InChIKey is MWBPXSVUZLBEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10Cl2O6P2/c1-3(2)12-14(10,11)4(5,6)13(7,8)9/h3H,1-2H3,(H,10,11)(H2,7,8,9).
What are the key properties of [dichloro-[hydroxy(propan-2-yloxy)phosphoryl]methyl]phosphonic acid?
[dichloro-[hydroxy(propan-2-yloxy)phosphoryl]methyl]phosphonic acid has a molecular weight of 286.97 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dichloro-[hydroxy(propan-2-yloxy)phosphoryl]methyl]phosphonic acid is sourced from PubChem (CID 11748162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).