[5,6,8-tribromo-1,2-dichloro-4-(2,3-dichloropropyl)octan-4-yl] dihydrogen phosphate

C11H18Br3Cl4O4P — CID 19888764

IUPAC[5,6,8-tribromo-1,2-dichloro-4-(2,3-dichloropropyl)octan-4-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC(CC(Cl)CCl)(CC(Cl)CCl)C(Br)C(Br)CCBr
InChIInChI=1S/C11H18Br3Cl4O4P/c12-2-1-9(13)10(14)11(3-7(17)5-15,4-8(18)6-16)22-23(19,20)21/h7-10H,1-6H2,(H2,19,20,21)
InChIKeyUCNDIWRMYNGFPJ-UHFFFAOYSA-N
MW626.76 g/mol
LogP5.62
Rot. Bonds12

About [5,6,8-tribromo-1,2-dichloro-4-(2,3-dichloropropyl)octan-4-yl] dihydrogen phosphate

[5,6,8-tribromo-1,2-dichloro-4-(2,3-dichloropropyl)octan-4-yl] dihydrogen phosphate (PubChem CID 19888764) has the molecular formula C11H18Br3Cl4O4P and a molecular weight of 626.76 g/mol. Its IUPAC name is [5,6,8-tribromo-1,2-dichloro-4-(2,3-dichloropropyl)octan-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[5,6,8-tribromo-1,2-dichloro-4-(2,3-dichloropropyl)octan-4-yl] dihydrogen phosphate
PubChem CID19888764
Molecular FormulaC11H18Br3Cl4O4P
Molecular Weight626.76 g/mol
Exact Mass621.72
IUPAC Name[5,6,8-tribromo-1,2-dichloro-4-(2,3-dichloropropyl)octan-4-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC(CC(Cl)CCl)(CC(Cl)CCl)C(Br)C(Br)CCBr
InChIInChI=1S/C11H18Br3Cl4O4P/c12-2-1-9(13)10(14)11(3-7(17)5-15,4-8(18)6-16)22-23(19,20)21/h7-10H,1-6H2,(H2,19,20,21)
InChIKeyUCNDIWRMYNGFPJ-UHFFFAOYSA-N
XLogP5.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[5,6-dibromo-1-chloro-2,3-bis(chloromethyl)-3-(2,3-dibromopropyl)hexan-2-yl] dihydrogen phosphate
CID 88828759
[1,2-dibromo-9-chloro-4-(2,3-dibromopropyl)nonan-4-yl] dihydrogen phosphate
CID 54543567
1,3-dibromo-4,6-dichlorohexane
CID 57439885
1,2-dichloroethyl dihydrogen phosphate;dihydrochloride
CID 172720576
(3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate
CID 54000646
4-bromohexan-3-yl dihydrogen phosphate
CID 57126282
[(2R,5S)-5,6-dibromo-2,3-dichloro-3-[(2S)-2,3-dibromopropyl]hexyl] dihydrogen phosphate
CID 129370864
trifluoromethyl dihydrogen phosphate
CID 23129820
1,1,2-trichloropropyl dihydrogen phosphate
CID 3036981
[1-bromo-2-(bromomethyl)-5-hydroxyhexan-2-yl] dihydrogen phosphate
CID 88747046
3,4-dibromobutan-2-yl dihydrogen phosphate
CID 21122934
[2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dihydrogen phosphate;hydrochloride
CID 172825770

Frequently Asked Questions

What is the IUPAC name of [5,6,8-tribromo-1,2-dichloro-4-(2,3-dichloropropyl)octan-4-yl] dihydrogen phosphate?
The IUPAC name of [5,6,8-tribromo-1,2-dichloro-4-(2,3-dichloropropyl)octan-4-yl] dihydrogen phosphate (CID 19888764) is [5,6,8-tribromo-1,2-dichloro-4-(2,3-dichloropropyl)octan-4-yl] dihydrogen phosphate.
What is the SMILES notation for [5,6,8-tribromo-1,2-dichloro-4-(2,3-dichloropropyl)octan-4-yl] dihydrogen phosphate?
The canonical SMILES for [5,6,8-tribromo-1,2-dichloro-4-(2,3-dichloropropyl)octan-4-yl] dihydrogen phosphate is O=P(O)(O)OC(CC(Cl)CCl)(CC(Cl)CCl)C(Br)C(Br)CCBr.
What is the InChIKey of [5,6,8-tribromo-1,2-dichloro-4-(2,3-dichloropropyl)octan-4-yl] dihydrogen phosphate?
The InChIKey is UCNDIWRMYNGFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Br3Cl4O4P/c12-2-1-9(13)10(14)11(3-7(17)5-15,4-8(18)6-16)22-23(19,20)21/h7-10H,1-6H2,(H2,19,20,21).
What are the key properties of [5,6,8-tribromo-1,2-dichloro-4-(2,3-dichloropropyl)octan-4-yl] dihydrogen phosphate?
[5,6,8-tribromo-1,2-dichloro-4-(2,3-dichloropropyl)octan-4-yl] dihydrogen phosphate has a molecular weight of 626.76 g/mol, XLogP of 5.62, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6,8-tribromo-1,2-dichloro-4-(2,3-dichloropropyl)octan-4-yl] dihydrogen phosphate is sourced from PubChem (CID 19888764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).