tris(2,3-dichloro-1-iodopropyl) phosphate

C9H12Cl6I3O4P — CID 89422523

IUPACtris(2,3-dichloro-1-iodopropyl) phosphate
SMILESO=P(OC(I)C(Cl)CCl)(OC(I)C(Cl)CCl)OC(I)C(Cl)CCl
InChIInChI=1S/C9H12Cl6I3O4P/c10-1-4(13)7(16)20-23(19,21-8(17)5(14)2-11)22-9(18)6(15)3-12/h4-9H,1-3H2
InChIKeyFWUMCVFJHFAJPD-UHFFFAOYSA-N
MW808.59 g/mol
LogP6.97
Rot. Bonds12

About tris(2,3-dichloro-1-iodopropyl) phosphate

tris(2,3-dichloro-1-iodopropyl) phosphate (PubChem CID 89422523) has the molecular formula C9H12Cl6I3O4P and a molecular weight of 808.59 g/mol. Its IUPAC name is tris(2,3-dichloro-1-iodopropyl) phosphate.

Molecular Properties

Compound Nametris(2,3-dichloro-1-iodopropyl) phosphate
PubChem CID89422523
Molecular FormulaC9H12Cl6I3O4P
Molecular Weight808.59 g/mol
Exact Mass805.57
IUPAC Nametris(2,3-dichloro-1-iodopropyl) phosphate
SMILESO=P(OC(I)C(Cl)CCl)(OC(I)C(Cl)CCl)OC(I)C(Cl)CCl
InChIInChI=1S/C9H12Cl6I3O4P/c10-1-4(13)7(16)20-23(19,21-8(17)5(14)2-11)22-9(18)6(15)3-12/h4-9H,1-3H2
InChIKeyFWUMCVFJHFAJPD-UHFFFAOYSA-N
XLogP6.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.59
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris[(2R)-1-chloropropan-2-yl] phosphate
CID 91827061
bis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate
CID 99116567
1,2,3,4-tetrachlorobutane
CID 155672172
1,2-dichloroethyl dihydrogen phosphate;dihydrochloride
CID 172720576
bis(3-chloro-2-hydroxypropyl) methyl phosphate
CID 167583670
1,2,3-trichloro-1-(chloromethoxy)propane
CID 88829524
(3-chloro-2-hydroxypropyl)-(2-hydroxycyclohexyl)phosphinic acid
CID 4198542
tributan-2-yl phosphate
CID 11482502
1-chloropropan-2-yl bis(3-chloropropyl) phosphate
CID 567512
2-bromo-3-chloropropanal
CID 12688066
3,4,5-trichloropentanoic acid
CID 56627751
tris[(2R)-2-chloropropyl] phosphate
CID 91865019

Frequently Asked Questions

What is the IUPAC name of tris(2,3-dichloro-1-iodopropyl) phosphate?
The IUPAC name of tris(2,3-dichloro-1-iodopropyl) phosphate (CID 89422523) is tris(2,3-dichloro-1-iodopropyl) phosphate.
What is the SMILES notation for tris(2,3-dichloro-1-iodopropyl) phosphate?
The canonical SMILES for tris(2,3-dichloro-1-iodopropyl) phosphate is O=P(OC(I)C(Cl)CCl)(OC(I)C(Cl)CCl)OC(I)C(Cl)CCl.
What is the InChIKey of tris(2,3-dichloro-1-iodopropyl) phosphate?
The InChIKey is FWUMCVFJHFAJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl6I3O4P/c10-1-4(13)7(16)20-23(19,21-8(17)5(14)2-11)22-9(18)6(15)3-12/h4-9H,1-3H2.
What are the key properties of tris(2,3-dichloro-1-iodopropyl) phosphate?
tris(2,3-dichloro-1-iodopropyl) phosphate has a molecular weight of 808.59 g/mol, XLogP of 6.97, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3-dichloro-1-iodopropyl) phosphate is sourced from PubChem (CID 89422523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).