dihydroxy(oxo)phosphanium;(1,1,1-trichloro-2-methylpropan-2-yl) acetate

C6H11Cl3O5P+ — CID 157067106

IUPACdihydroxy(oxo)phosphanium;(1,1,1-trichloro-2-methylpropan-2-yl) acetate
SMILESCC(=O)OC(C)(C)C(Cl)(Cl)Cl.O=[P+](O)O
InChIInChI=1S/C6H9Cl3O2.HO3P/c1-4(10)11-5(2,3)6(7,8)9;1-4(2)3/h1-3H3;(H-,1,2,3)/p+1
InChIKeyIOEVYXXSHVIKHD-UHFFFAOYSA-O
MW300.48 g/mol
LogP2.33
Rot. Bonds1

About dihydroxy(oxo)phosphanium;(1,1,1-trichloro-2-methylpropan-2-yl) acetate

dihydroxy(oxo)phosphanium;(1,1,1-trichloro-2-methylpropan-2-yl) acetate (PubChem CID 157067106) has the molecular formula C6H11Cl3O5P+ and a molecular weight of 300.48 g/mol. Its IUPAC name is dihydroxy(oxo)phosphanium;(1,1,1-trichloro-2-methylpropan-2-yl) acetate.

Molecular Properties

Compound Namedihydroxy(oxo)phosphanium;(1,1,1-trichloro-2-methylpropan-2-yl) acetate
PubChem CID157067106
Molecular FormulaC6H11Cl3O5P+
Molecular Weight300.48 g/mol
Exact Mass298.94
IUPAC Namedihydroxy(oxo)phosphanium;(1,1,1-trichloro-2-methylpropan-2-yl) acetate
SMILESCC(=O)OC(C)(C)C(Cl)(Cl)Cl.O=[P+](O)O
InChIInChI=1S/C6H9Cl3O2.HO3P/c1-4(10)11-5(2,3)6(7,8)9;1-4(2)3/h1-3H3;(H-,1,2,3)/p+1
InChIKeyIOEVYXXSHVIKHD-UHFFFAOYSA-O
XLogP2.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dihydroxy(oxo)phosphanium;(1,1,1-trichloro-2-methylpropan-2-yl) acetate 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

hydroxy-oxo-sulfanylphosphanium;methyl (1,1,1-trichloro-2-methylpropan-2-yl) carbonate
CID 160836552
(3-amino-2,3-dimethylbutan-2-yl) acetate
CID 163657238
(1,1,1-trichloro-2-methylpropan-2-yl) N-tert-butylcarbamate
CID 58798525
bis(hydroxy-oxo-sulfanylphosphanium);(1,1,1-trichloro-2-methylpropan-2-yl) N,N-dimethylcarbamate;1,1,1-trifluoro-2-methylpropan-2-ol
CID 159663087
tert-butyl acetate
CID 159704758
(2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate
CID 87642974
sodium tert-butyl acetate
CID 22391906
tert-butyl acetate;iron
CID 174907269
methane;(4-methoxy-2,3,3,4-tetramethylpentan-2-yl) acetate
CID 161446879
(4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane
CID 161391637
(1,1,2-trichloro-2-oxoethyl) acetate
CID 20560520
(1,1,1-trichloro-2-methylpropan-2-yl) N-propylcarbamate
CID 159172104

Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)phosphanium;(1,1,1-trichloro-2-methylpropan-2-yl) acetate?
The IUPAC name of dihydroxy(oxo)phosphanium;(1,1,1-trichloro-2-methylpropan-2-yl) acetate (CID 157067106) is dihydroxy(oxo)phosphanium;(1,1,1-trichloro-2-methylpropan-2-yl) acetate.
What is the SMILES notation for dihydroxy(oxo)phosphanium;(1,1,1-trichloro-2-methylpropan-2-yl) acetate?
The canonical SMILES for dihydroxy(oxo)phosphanium;(1,1,1-trichloro-2-methylpropan-2-yl) acetate is CC(=O)OC(C)(C)C(Cl)(Cl)Cl.O=[P+](O)O.
What is the InChIKey of dihydroxy(oxo)phosphanium;(1,1,1-trichloro-2-methylpropan-2-yl) acetate?
The InChIKey is IOEVYXXSHVIKHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H9Cl3O2.HO3P/c1-4(10)11-5(2,3)6(7,8)9;1-4(2)3/h1-3H3;(H-,1,2,3)/p+1.
What are the key properties of dihydroxy(oxo)phosphanium;(1,1,1-trichloro-2-methylpropan-2-yl) acetate?
dihydroxy(oxo)phosphanium;(1,1,1-trichloro-2-methylpropan-2-yl) acetate has a molecular weight of 300.48 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)phosphanium;(1,1,1-trichloro-2-methylpropan-2-yl) acetate is sourced from PubChem (CID 157067106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).