1,2-dichloroethyl dihydrogen phosphate;dihydrochloride

C2H7Cl4O4P — CID 172720576

IUPAC1,2-dichloroethyl dihydrogen phosphate;dihydrochloride
SMILESCl.Cl.O=P(O)(O)OC(Cl)CCl
InChIInChI=1S/C2H5Cl2O4P.2ClH/c3-1-2(4)8-9(5,6)7;;/h2H,1H2,(H2,5,6,7);2*1H
InChIKeyGLQJAQZAPDJIGG-UHFFFAOYSA-N
MW267.86 g/mol
LogP1.74
Rot. Bonds3

About 1,2-dichloroethyl dihydrogen phosphate;dihydrochloride

1,2-dichloroethyl dihydrogen phosphate;dihydrochloride (PubChem CID 172720576) has the molecular formula C2H7Cl4O4P and a molecular weight of 267.86 g/mol. Its IUPAC name is 1,2-dichloroethyl dihydrogen phosphate;dihydrochloride.

Molecular Properties

Compound Name1,2-dichloroethyl dihydrogen phosphate;dihydrochloride
PubChem CID172720576
Molecular FormulaC2H7Cl4O4P
Molecular Weight267.86 g/mol
Exact Mass265.88
IUPAC Name1,2-dichloroethyl dihydrogen phosphate;dihydrochloride
SMILESCl.Cl.O=P(O)(O)OC(Cl)CCl
InChIInChI=1S/C2H5Cl2O4P.2ClH/c3-1-2(4)8-9(5,6)7;;/h2H,1H2,(H2,5,6,7);2*1H
InChIKeyGLQJAQZAPDJIGG-UHFFFAOYSA-N
XLogP1.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.86
LogP ≤ 51.74
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

4-chlorobutan-2-yl dihydrogen phosphate
CID 150088716
heptan-4-yl dihydrogen phosphate
CID 18763997
5,5-dichloropent-1-en-3-yl dihydrogen phosphate
CID 88762073
1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate
CID 87339506
1-phosphonooxyethyl dihydrogen phosphate
CID 14930911
bis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate
CID 99116567
(1-amino-2-hydroxyethyl) dihydrogen phosphate
CID 139774346
1-chloropropan-2-yl 2-chloropropyl hydrogen phosphate
CID 169434590
(5-chloro-3,6-dimethylocta-1,7-diyn-4-yl) dihydrogen phosphate
CID 134279652
(1-amino-2-iodoethyl) dihydrogen phosphate
CID 134603273
[(2S)-1-bromopropan-2-yl] dihydrogen phosphate
CID 174150098
potassium;hydride;propan-2-yl dihydrogen phosphate
CID 173374044

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloroethyl dihydrogen phosphate;dihydrochloride?
The IUPAC name of 1,2-dichloroethyl dihydrogen phosphate;dihydrochloride (CID 172720576) is 1,2-dichloroethyl dihydrogen phosphate;dihydrochloride.
What is the SMILES notation for 1,2-dichloroethyl dihydrogen phosphate;dihydrochloride?
The canonical SMILES for 1,2-dichloroethyl dihydrogen phosphate;dihydrochloride is Cl.Cl.O=P(O)(O)OC(Cl)CCl.
What is the InChIKey of 1,2-dichloroethyl dihydrogen phosphate;dihydrochloride?
The InChIKey is GLQJAQZAPDJIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5Cl2O4P.2ClH/c3-1-2(4)8-9(5,6)7;;/h2H,1H2,(H2,5,6,7);2*1H.
What are the key properties of 1,2-dichloroethyl dihydrogen phosphate;dihydrochloride?
1,2-dichloroethyl dihydrogen phosphate;dihydrochloride has a molecular weight of 267.86 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloroethyl dihydrogen phosphate;dihydrochloride is sourced from PubChem (CID 172720576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).