(2,2,2-trichloro-1-diethoxyphosphorylethyl) benzenesulfonate

C12H16Cl3O6PS — CID 4065494

IUPAC(2,2,2-trichloro-1-diethoxyphosphorylethyl) benzenesulfonate
SMILESCCOP(=O)(OCC)C(OS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H16Cl3O6PS/c1-3-19-22(16,20-4-2)11(12(13,14)15)21-23(17,18)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKeyZUXILRATYSPPJI-UHFFFAOYSA-N
MW425.65 g/mol
LogP4.35
Rot. Bonds8

About (2,2,2-trichloro-1-diethoxyphosphorylethyl) benzenesulfonate

(2,2,2-trichloro-1-diethoxyphosphorylethyl) benzenesulfonate (PubChem CID 4065494) has the molecular formula C12H16Cl3O6PS and a molecular weight of 425.65 g/mol. Its IUPAC name is (2,2,2-trichloro-1-diethoxyphosphorylethyl) benzenesulfonate.

Molecular Properties

Compound Name(2,2,2-trichloro-1-diethoxyphosphorylethyl) benzenesulfonate
PubChem CID4065494
Molecular FormulaC12H16Cl3O6PS
Molecular Weight425.65 g/mol
Exact Mass423.95
IUPAC Name(2,2,2-trichloro-1-diethoxyphosphorylethyl) benzenesulfonate
SMILESCCOP(=O)(OCC)C(OS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H16Cl3O6PS/c1-3-19-22(16,20-4-2)11(12(13,14)15)21-23(17,18)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKeyZUXILRATYSPPJI-UHFFFAOYSA-N
XLogP4.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.65
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2,2,2-trichloro-1-diethoxyphosphorylethyl) benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[diethoxyphosphoryl(methylsulfonyl)methyl]benzene
CID 14930742
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
pentan-2-yl benzenesulfonate
CID 89440209
4-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzenesulfonamide
CID 11476152
[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate
CID 89440454
7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776
2-diethoxyphosphoryl-2-hydroxy-1-phenylethanone
CID 122232536
N-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide
CID 2784690
1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate
CID 170551829
decan-5-yl benzenesulfonate
CID 174435902
heptan-3-yl benzenesulfonate
CID 89440387

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trichloro-1-diethoxyphosphorylethyl) benzenesulfonate?
The IUPAC name of (2,2,2-trichloro-1-diethoxyphosphorylethyl) benzenesulfonate (CID 4065494) is (2,2,2-trichloro-1-diethoxyphosphorylethyl) benzenesulfonate.
What is the SMILES notation for (2,2,2-trichloro-1-diethoxyphosphorylethyl) benzenesulfonate?
The canonical SMILES for (2,2,2-trichloro-1-diethoxyphosphorylethyl) benzenesulfonate is CCOP(=O)(OCC)C(OS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of (2,2,2-trichloro-1-diethoxyphosphorylethyl) benzenesulfonate?
The InChIKey is ZUXILRATYSPPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3O6PS/c1-3-19-22(16,20-4-2)11(12(13,14)15)21-23(17,18)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3.
What are the key properties of (2,2,2-trichloro-1-diethoxyphosphorylethyl) benzenesulfonate?
(2,2,2-trichloro-1-diethoxyphosphorylethyl) benzenesulfonate has a molecular weight of 425.65 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trichloro-1-diethoxyphosphorylethyl) benzenesulfonate is sourced from PubChem (CID 4065494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).