[3,3-dichloro-2-(1,1-dichloropropyl)pentyl] dihydrogen phosphate

C8H15Cl4O4P — CID 54199172

IUPAC[3,3-dichloro-2-(1,1-dichloropropyl)pentyl] dihydrogen phosphate
SMILESCCC(Cl)(Cl)C(COP(=O)(O)O)C(Cl)(Cl)CC
InChIInChI=1S/C8H15Cl4O4P/c1-3-7(9,10)6(8(11,12)4-2)5-16-17(13,14)15/h6H,3-5H2,1-2H3,(H2,13,14,15)
InChIKeyPNZRIZCSMGLGHP-UHFFFAOYSA-N
MW347.99 g/mol
LogP3.88
Rot. Bonds7

About [3,3-dichloro-2-(1,1-dichloropropyl)pentyl] dihydrogen phosphate

[3,3-dichloro-2-(1,1-dichloropropyl)pentyl] dihydrogen phosphate (PubChem CID 54199172) has the molecular formula C8H15Cl4O4P and a molecular weight of 347.99 g/mol. Its IUPAC name is [3,3-dichloro-2-(1,1-dichloropropyl)pentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3,3-dichloro-2-(1,1-dichloropropyl)pentyl] dihydrogen phosphate
PubChem CID54199172
Molecular FormulaC8H15Cl4O4P
Molecular Weight347.99 g/mol
Exact Mass345.95
IUPAC Name[3,3-dichloro-2-(1,1-dichloropropyl)pentyl] dihydrogen phosphate
SMILESCCC(Cl)(Cl)C(COP(=O)(O)O)C(Cl)(Cl)CC
InChIInChI=1S/C8H15Cl4O4P/c1-3-7(9,10)6(8(11,12)4-2)5-16-17(13,14)15/h6H,3-5H2,1-2H3,(H2,13,14,15)
InChIKeyPNZRIZCSMGLGHP-UHFFFAOYSA-N
XLogP3.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.99
LogP ≤ 53.88
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

(2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate
CID 58431242
[(2R)-2-aminopropyl] dihydrogen phosphate
CID 91096185
[(2S)-2-aminopropyl] dihydrogen phosphate
CID 87075669
[2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dihydrogen phosphate;hydrochloride
CID 172825770
2,2,2-trichloroethyl dihydrogen phosphate
CID 5563
alumane;tris(ethyl dihydrogen phosphate)
CID 173189565
alumane;ethyl dihydrogen phosphate
CID 173113989
CID 87495286
CID 87495286
azane;bis(ethyl dihydrogen phosphate)
CID 174611775
[(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate
CID 54421134
[(2R)-2,3-dimethoxypropyl] dihydrogen phosphate
CID 118688296
Sodium triclofos; Trichlofos sodium; Trichloryl; Tricloryl; Triclos
CID 71651207

Frequently Asked Questions

What is the IUPAC name of [3,3-dichloro-2-(1,1-dichloropropyl)pentyl] dihydrogen phosphate?
The IUPAC name of [3,3-dichloro-2-(1,1-dichloropropyl)pentyl] dihydrogen phosphate (CID 54199172) is [3,3-dichloro-2-(1,1-dichloropropyl)pentyl] dihydrogen phosphate.
What is the SMILES notation for [3,3-dichloro-2-(1,1-dichloropropyl)pentyl] dihydrogen phosphate?
The canonical SMILES for [3,3-dichloro-2-(1,1-dichloropropyl)pentyl] dihydrogen phosphate is CCC(Cl)(Cl)C(COP(=O)(O)O)C(Cl)(Cl)CC.
What is the InChIKey of [3,3-dichloro-2-(1,1-dichloropropyl)pentyl] dihydrogen phosphate?
The InChIKey is PNZRIZCSMGLGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15Cl4O4P/c1-3-7(9,10)6(8(11,12)4-2)5-16-17(13,14)15/h6H,3-5H2,1-2H3,(H2,13,14,15).
What are the key properties of [3,3-dichloro-2-(1,1-dichloropropyl)pentyl] dihydrogen phosphate?
[3,3-dichloro-2-(1,1-dichloropropyl)pentyl] dihydrogen phosphate has a molecular weight of 347.99 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dichloro-2-(1,1-dichloropropyl)pentyl] dihydrogen phosphate is sourced from PubChem (CID 54199172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).