(1S)-2,2,2-trichloro-1-diethoxyphosphorylethanol

C6H12Cl3O4P — CID 40566517

IUPAC(1S)-2,2,2-trichloro-1-diethoxyphosphorylethanol
SMILESCCOP(=O)(OCC)[C@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H12Cl3O4P/c1-3-12-14(11,13-4-2)5(10)6(7,8)9/h5,10H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyFGQNUVIUWZJVCR-YFKPBYRVSA-N
MW285.49 g/mol
LogP2.94
Rot. Bonds5

About (1S)-2,2,2-trichloro-1-diethoxyphosphorylethanol

(1S)-2,2,2-trichloro-1-diethoxyphosphorylethanol (PubChem CID 40566517) has the molecular formula C6H12Cl3O4P and a molecular weight of 285.49 g/mol. Its IUPAC name is (1S)-2,2,2-trichloro-1-diethoxyphosphorylethanol.

Molecular Properties

Compound Name(1S)-2,2,2-trichloro-1-diethoxyphosphorylethanol
PubChem CID40566517
Molecular FormulaC6H12Cl3O4P
Molecular Weight285.49 g/mol
Exact Mass283.95
IUPAC Name(1S)-2,2,2-trichloro-1-diethoxyphosphorylethanol
SMILESCCOP(=O)(OCC)[C@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H12Cl3O4P/c1-3-12-14(11,13-4-2)5(10)6(7,8)9/h5,10H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyFGQNUVIUWZJVCR-YFKPBYRVSA-N
XLogP2.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.49
LogP ≤ 52.94
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 (1S)-2,2,2-trichloro-1-diethoxyphosphorylethanol?
The IUPAC name of (1S)-2,2,2-trichloro-1-diethoxyphosphorylethanol (CID 40566517) is (1S)-2,2,2-trichloro-1-diethoxyphosphorylethanol.
What is the SMILES notation for (1S)-2,2,2-trichloro-1-diethoxyphosphorylethanol?
The canonical SMILES for (1S)-2,2,2-trichloro-1-diethoxyphosphorylethanol is CCOP(=O)(OCC)[C@H](O)C(Cl)(Cl)Cl.
What is the InChIKey of (1S)-2,2,2-trichloro-1-diethoxyphosphorylethanol?
The InChIKey is FGQNUVIUWZJVCR-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12Cl3O4P/c1-3-12-14(11,13-4-2)5(10)6(7,8)9/h5,10H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of (1S)-2,2,2-trichloro-1-diethoxyphosphorylethanol?
(1S)-2,2,2-trichloro-1-diethoxyphosphorylethanol has a molecular weight of 285.49 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,2-trichloro-1-diethoxyphosphorylethanol is sourced from PubChem (CID 40566517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).