1,1,2-trichloropropyl dihydrogen phosphate

C3H6Cl3O4P — CID 3036981

IUPAC1,1,2-trichloropropyl dihydrogen phosphate
SMILESCC(Cl)C(Cl)(Cl)OP(=O)(O)O
InChIInChI=1S/C3H6Cl3O4P/c1-2(4)3(5,6)10-11(7,8)9/h2H,1H3,(H2,7,8,9)
InChIKeyLOOCNDFTHKSTFY-UHFFFAOYSA-N
MW243.41 g/mol
LogP1.85
Rot. Bonds3

About 1,1,2-trichloropropyl dihydrogen phosphate

1,1,2-trichloropropyl dihydrogen phosphate (PubChem CID 3036981) has the molecular formula C3H6Cl3O4P and a molecular weight of 243.41 g/mol. Its IUPAC name is 1,1,2-trichloropropyl dihydrogen phosphate.

Molecular Properties

Compound Name1,1,2-trichloropropyl dihydrogen phosphate
PubChem CID3036981
Molecular FormulaC3H6Cl3O4P
Molecular Weight243.41 g/mol
Exact Mass241.91
IUPAC Name1,1,2-trichloropropyl dihydrogen phosphate
SMILESCC(Cl)C(Cl)(Cl)OP(=O)(O)O
InChIInChI=1S/C3H6Cl3O4P/c1-2(4)3(5,6)10-11(7,8)9/h2H,1H3,(H2,7,8,9)
InChIKeyLOOCNDFTHKSTFY-UHFFFAOYSA-N
XLogP1.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.41
LogP ≤ 51.85
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

benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;1,1,2-trichloropropyl dihydrogen phosphate
CID 122698441
(3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate
CID 54000646
[chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate
CID 141164349
[1,1,2-trichloro-2,2-bis(trimethylsilyl)ethyl] dihydrogen phosphate
CID 87637440
(2,4-dimethyl-3-oxopentan-2-yl) dihydrogen phosphate
CID 177092698
(3-cyano-2,4-dimethylpentan-3-yl) dihydrogen phosphate
CID 87592486
1,1,2-tris(dimethylamino)propyl dihydrogen phosphate
CID 175565202
(1,1,1,2,3,4-hexachloro-3-methylbutan-2-yl) dihydrogen phosphate
CID 175190839
1-bromoethyl 1,1-dichloroethyl hydrogen phosphate
CID 88796019
[hydroxy(dimethoxy)methyl] dihydrogen phosphate
CID 11851022
trifluoromethyl dihydrogen phosphate
CID 23129820
1-phosphonooxyethyl dihydrogen phosphate
CID 14930911

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trichloropropyl dihydrogen phosphate?
The IUPAC name of 1,1,2-trichloropropyl dihydrogen phosphate (CID 3036981) is 1,1,2-trichloropropyl dihydrogen phosphate.
What is the SMILES notation for 1,1,2-trichloropropyl dihydrogen phosphate?
The canonical SMILES for 1,1,2-trichloropropyl dihydrogen phosphate is CC(Cl)C(Cl)(Cl)OP(=O)(O)O.
What is the InChIKey of 1,1,2-trichloropropyl dihydrogen phosphate?
The InChIKey is LOOCNDFTHKSTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6Cl3O4P/c1-2(4)3(5,6)10-11(7,8)9/h2H,1H3,(H2,7,8,9).
What are the key properties of 1,1,2-trichloropropyl dihydrogen phosphate?
1,1,2-trichloropropyl dihydrogen phosphate has a molecular weight of 243.41 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trichloropropyl dihydrogen phosphate is sourced from PubChem (CID 3036981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).