[dichloro(dibutoxyphosphoryl)methyl]phosphonic acid

C9H20Cl2O6P2 — CID 54482610

IUPAC[dichloro(dibutoxyphosphoryl)methyl]phosphonic acid
SMILESCCCCOP(=O)(OCCCC)C(Cl)(Cl)P(=O)(O)O
InChIInChI=1S/C9H20Cl2O6P2/c1-3-5-7-16-19(15,17-8-6-4-2)9(10,11)18(12,13)14/h3-8H2,1-2H3,(H2,12,13,14)
InChIKeyXQBWULFREHIOKV-UHFFFAOYSA-N
MW357.11 g/mol
LogP4.08
Rot. Bonds10

About [dichloro(dibutoxyphosphoryl)methyl]phosphonic acid

[dichloro(dibutoxyphosphoryl)methyl]phosphonic acid (PubChem CID 54482610) has the molecular formula C9H20Cl2O6P2 and a molecular weight of 357.11 g/mol. Its IUPAC name is [dichloro(dibutoxyphosphoryl)methyl]phosphonic acid.

Molecular Properties

Compound Name[dichloro(dibutoxyphosphoryl)methyl]phosphonic acid
PubChem CID54482610
Molecular FormulaC9H20Cl2O6P2
Molecular Weight357.11 g/mol
Exact Mass356.01
IUPAC Name[dichloro(dibutoxyphosphoryl)methyl]phosphonic acid
SMILESCCCCOP(=O)(OCCCC)C(Cl)(Cl)P(=O)(O)O
InChIInChI=1S/C9H20Cl2O6P2/c1-3-5-7-16-19(15,17-8-6-4-2)9(10,11)18(12,13)14/h3-8H2,1-2H3,(H2,12,13,14)
InChIKeyXQBWULFREHIOKV-UHFFFAOYSA-N
XLogP4.08
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.11
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[dichloro(dipentoxyphosphoryl)methyl]-pentoxyphosphoryl]oxypentane
CID 14957291
sodium;[dichloro(dihexoxyphosphoryl)methyl]-hexoxyphosphinic acid;hydride
CID 173344787
dibutyl hydrogen phosphate
CID 158586372
lithium;dibutyl hydrogen phosphate;hydride
CID 174759631
butyl heptyl hydrogen phosphate
CID 86151412
azane;butyl dihydrogen phosphate
CID 173333807
butoxy(tert-butyl)phosphinic acid
CID 15271226
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019
azane;butyl dihydrogen phosphate;hydrochloride
CID 146307960
hexyl nonyl hydrogen phosphate
CID 23169649
decyl dodecyl hydrogen phosphate
CID 20810618
butoxy(ethyl)phosphinic acid
CID 71353007

Frequently Asked Questions

What is the IUPAC name of [dichloro(dibutoxyphosphoryl)methyl]phosphonic acid?
The IUPAC name of [dichloro(dibutoxyphosphoryl)methyl]phosphonic acid (CID 54482610) is [dichloro(dibutoxyphosphoryl)methyl]phosphonic acid.
What is the SMILES notation for [dichloro(dibutoxyphosphoryl)methyl]phosphonic acid?
The canonical SMILES for [dichloro(dibutoxyphosphoryl)methyl]phosphonic acid is CCCCOP(=O)(OCCCC)C(Cl)(Cl)P(=O)(O)O.
What is the InChIKey of [dichloro(dibutoxyphosphoryl)methyl]phosphonic acid?
The InChIKey is XQBWULFREHIOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20Cl2O6P2/c1-3-5-7-16-19(15,17-8-6-4-2)9(10,11)18(12,13)14/h3-8H2,1-2H3,(H2,12,13,14).
What are the key properties of [dichloro(dibutoxyphosphoryl)methyl]phosphonic acid?
[dichloro(dibutoxyphosphoryl)methyl]phosphonic acid has a molecular weight of 357.11 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dichloro(dibutoxyphosphoryl)methyl]phosphonic acid is sourced from PubChem (CID 54482610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).