dichloro 4-dichlorooxyphosphoryloxybutyl phosphate

C4H8Cl4O8P2 — CID 123805772

IUPACdichloro 4-dichlorooxyphosphoryloxybutyl phosphate
SMILESO=P(OCl)(OCl)OCCCCOP(=O)(OCl)OCl
InChIInChI=1S/C4H8Cl4O8P2/c5-13-17(9,14-6)11-3-1-2-4-12-18(10,15-7)16-8/h1-4H2
InChIKeyCWFWJDGIMSXUDR-UHFFFAOYSA-N
MW387.86 g/mol
LogP4.70
Rot. Bonds11

About dichloro 4-dichlorooxyphosphoryloxybutyl phosphate

dichloro 4-dichlorooxyphosphoryloxybutyl phosphate (PubChem CID 123805772) has the molecular formula C4H8Cl4O8P2 and a molecular weight of 387.86 g/mol. Its IUPAC name is dichloro 4-dichlorooxyphosphoryloxybutyl phosphate.

Molecular Properties

Compound Namedichloro 4-dichlorooxyphosphoryloxybutyl phosphate
PubChem CID123805772
Molecular FormulaC4H8Cl4O8P2
Molecular Weight387.86 g/mol
Exact Mass385.84
IUPAC Namedichloro 4-dichlorooxyphosphoryloxybutyl phosphate
SMILESO=P(OCl)(OCl)OCCCCOP(=O)(OCl)OCl
InChIInChI=1S/C4H8Cl4O8P2/c5-13-17(9,14-6)11-3-1-2-4-12-18(10,15-7)16-8/h1-4H2
InChIKeyCWFWJDGIMSXUDR-UHFFFAOYSA-N
XLogP4.70
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dodecyl dioctyl phosphate
CID 57134013
5-diethoxyphosphoryloxypentyl diethyl phosphate
CID 23412798
diheptyl hexyl phosphate
CID 175578950
diheptyl propyl phosphate
CID 22497721
potassium tris-decyl phosphate
CID 21118666
methane;trioctyl phosphate
CID 174464331
alumane;trioctyl phosphate
CID 175071420
butyl dihexyl phosphate
CID 22497695
dichloro prop-2-ynyl phosphate
CID 166457034
dibutyl decyl phosphate
CID 19784867
tributyl phosphate;trihydrochloride
CID 173157313
terbium;tributyl phosphate
CID 90187591

Frequently Asked Questions

What is the IUPAC name of dichloro 4-dichlorooxyphosphoryloxybutyl phosphate?
The IUPAC name of dichloro 4-dichlorooxyphosphoryloxybutyl phosphate (CID 123805772) is dichloro 4-dichlorooxyphosphoryloxybutyl phosphate.
What is the SMILES notation for dichloro 4-dichlorooxyphosphoryloxybutyl phosphate?
The canonical SMILES for dichloro 4-dichlorooxyphosphoryloxybutyl phosphate is O=P(OCl)(OCl)OCCCCOP(=O)(OCl)OCl.
What is the InChIKey of dichloro 4-dichlorooxyphosphoryloxybutyl phosphate?
The InChIKey is CWFWJDGIMSXUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Cl4O8P2/c5-13-17(9,14-6)11-3-1-2-4-12-18(10,15-7)16-8/h1-4H2.
What are the key properties of dichloro 4-dichlorooxyphosphoryloxybutyl phosphate?
dichloro 4-dichlorooxyphosphoryloxybutyl phosphate has a molecular weight of 387.86 g/mol, XLogP of 4.70, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro 4-dichlorooxyphosphoryloxybutyl phosphate is sourced from PubChem (CID 123805772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).