1-chloro-3-diethoxyphosphorylpropan-2-ol

C7H16ClO4P — CID 14111822

IUPAC1-chloro-3-diethoxyphosphorylpropan-2-ol
SMILESCCOP(=O)(CC(O)CCl)OCC
InChIInChI=1S/C7H16ClO4P/c1-3-11-13(10,12-4-2)6-7(9)5-8/h7,9H,3-6H2,1-2H3
InChIKeyXZUSKSJNRIVCJL-UHFFFAOYSA-N
MW230.63 g/mol
LogP1.85
Rot. Bonds7

About 1-chloro-3-diethoxyphosphorylpropan-2-ol

1-chloro-3-diethoxyphosphorylpropan-2-ol (PubChem CID 14111822) has the molecular formula C7H16ClO4P and a molecular weight of 230.63 g/mol. Its IUPAC name is 1-chloro-3-diethoxyphosphorylpropan-2-ol.

Molecular Properties

Compound Name1-chloro-3-diethoxyphosphorylpropan-2-ol
PubChem CID14111822
Molecular FormulaC7H16ClO4P
Molecular Weight230.63 g/mol
Exact Mass230.05
IUPAC Name1-chloro-3-diethoxyphosphorylpropan-2-ol
SMILESCCOP(=O)(CC(O)CCl)OCC
InChIInChI=1S/C7H16ClO4P/c1-3-11-13(10,12-4-2)6-7(9)5-8/h7,9H,3-6H2,1-2H3
InChIKeyXZUSKSJNRIVCJL-UHFFFAOYSA-N
XLogP1.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.63
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-diethoxyphosphorylpropan-2-ol?
The IUPAC name of 1-chloro-3-diethoxyphosphorylpropan-2-ol (CID 14111822) is 1-chloro-3-diethoxyphosphorylpropan-2-ol.
What is the SMILES notation for 1-chloro-3-diethoxyphosphorylpropan-2-ol?
The canonical SMILES for 1-chloro-3-diethoxyphosphorylpropan-2-ol is CCOP(=O)(CC(O)CCl)OCC.
What is the InChIKey of 1-chloro-3-diethoxyphosphorylpropan-2-ol?
The InChIKey is XZUSKSJNRIVCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClO4P/c1-3-11-13(10,12-4-2)6-7(9)5-8/h7,9H,3-6H2,1-2H3.
What are the key properties of 1-chloro-3-diethoxyphosphorylpropan-2-ol?
1-chloro-3-diethoxyphosphorylpropan-2-ol has a molecular weight of 230.63 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-diethoxyphosphorylpropan-2-ol is sourced from PubChem (CID 14111822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).