[2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dihydrogen phosphate;hydrochloride

C7H17Cl2O5P — CID 172825770

IUPAC[2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dihydrogen phosphate;hydrochloride
SMILESCC(C)(C)OCC(Cl)COP(=O)(O)O.Cl
InChIInChI=1S/C7H16ClO5P.ClH/c1-7(2,3)12-4-6(8)5-13-14(9,10)11;/h6H,4-5H2,1-3H3,(H2,9,10,11);1H
InChIKeyUVMCEUKUSQYVHX-UHFFFAOYSA-N
MW283.09 g/mol
LogP1.94
Rot. Bonds5

About [2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dihydrogen phosphate;hydrochloride

[2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dihydrogen phosphate;hydrochloride (PubChem CID 172825770) has the molecular formula C7H17Cl2O5P and a molecular weight of 283.09 g/mol. Its IUPAC name is [2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dihydrogen phosphate;hydrochloride.

Molecular Properties

Compound Name[2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dihydrogen phosphate;hydrochloride
PubChem CID172825770
Molecular FormulaC7H17Cl2O5P
Molecular Weight283.09 g/mol
Exact Mass282.02
IUPAC Name[2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dihydrogen phosphate;hydrochloride
SMILESCC(C)(C)OCC(Cl)COP(=O)(O)O.Cl
InChIInChI=1S/C7H16ClO5P.ClH/c1-7(2,3)12-4-6(8)5-13-14(9,10)11;/h6H,4-5H2,1-3H3,(H2,9,10,11);1H
InChIKeyUVMCEUKUSQYVHX-UHFFFAOYSA-N
XLogP1.94
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.09
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
(2-chloro-3-phosphonooxypropyl) prop-2-enoate
CID 150375060
[3,3-dichloro-2-(1,1-dichloropropyl)pentyl] dihydrogen phosphate
CID 54199172
[(2R,3R,4S,5S)-5-chloro-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate
CID 87935756
[(2R)-2-aminopropyl] dihydrogen phosphate
CID 91096185
[(2S)-2-aminopropyl] dihydrogen phosphate
CID 87075669
(1,3-dihydroxy-2-methyl-4-phosphonooxybutan-2-yl) dihydrogen phosphate
CID 146425126
[(2R)-2,3-dimethoxypropyl] dihydrogen phosphate
CID 118688296
azane;(2-hydroxy-3-oxopropyl) dihydrogen phosphate
CID 174943725
[(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate
CID 54421134
3-hydroxy-2-oxo-4-phosphonooxybutanoic acid
CID 113
[(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate
CID 46936836

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dihydrogen phosphate;hydrochloride?
The IUPAC name of [2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dihydrogen phosphate;hydrochloride (CID 172825770) is [2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dihydrogen phosphate;hydrochloride.
What is the SMILES notation for [2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dihydrogen phosphate;hydrochloride?
The canonical SMILES for [2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dihydrogen phosphate;hydrochloride is CC(C)(C)OCC(Cl)COP(=O)(O)O.Cl.
What is the InChIKey of [2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dihydrogen phosphate;hydrochloride?
The InChIKey is UVMCEUKUSQYVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClO5P.ClH/c1-7(2,3)12-4-6(8)5-13-14(9,10)11;/h6H,4-5H2,1-3H3,(H2,9,10,11);1H.
What are the key properties of [2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dihydrogen phosphate;hydrochloride?
[2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dihydrogen phosphate;hydrochloride has a molecular weight of 283.09 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dihydrogen phosphate;hydrochloride is sourced from PubChem (CID 172825770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).