[chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate

C9H20ClO6P — CID 141164349

IUPAC[chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate
SMILESCC(C)(C)OC(Cl)(OC(C)(C)C)OP(=O)(O)O
InChIInChI=1S/C9H20ClO6P/c1-7(2,3)14-9(10,15-8(4,5)6)16-17(11,12)13/h1-6H3,(H2,11,12,13)
InChIKeyMSDUCPQJYULWHQ-UHFFFAOYSA-N
MW290.68 g/mol
LogP2.58
Rot. Bonds4

About [chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate

[chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate (PubChem CID 141164349) has the molecular formula C9H20ClO6P and a molecular weight of 290.68 g/mol. Its IUPAC name is [chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate.

Molecular Properties

Compound Name[chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate
PubChem CID141164349
Molecular FormulaC9H20ClO6P
Molecular Weight290.68 g/mol
Exact Mass290.07
IUPAC Name[chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate
SMILESCC(C)(C)OC(Cl)(OC(C)(C)C)OP(=O)(O)O
InChIInChI=1S/C9H20ClO6P/c1-7(2,3)14-9(10,15-8(4,5)6)16-17(11,12)13/h1-6H3,(H2,11,12,13)
InChIKeyMSDUCPQJYULWHQ-UHFFFAOYSA-N
XLogP2.58
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.68
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1,1,2-trichloro-2,2-bis(trimethylsilyl)ethyl] dihydrogen phosphate
CID 87637440
(1,1,1,2,3,4-hexachloro-3-methylbutan-2-yl) dihydrogen phosphate
CID 175190839
1,1,2-trichloropropyl dihydrogen phosphate
CID 3036981
(1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate
CID 118090901
(3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate
CID 151636564
CID 131873404
CID 131873404
(3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate
CID 54000646
sodium;1,1-diethoxyethyl dihydrogen phosphate;hydride
CID 175400534
1,1,1-trichloro-2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
CID 59551347
2-nitropropan-2-yl dihydrogen phosphate
CID 174596835
(1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate
CID 87463098
[hydroxy(dimethoxy)methyl] dihydrogen phosphate
CID 11851022

Frequently Asked Questions

What is the IUPAC name of [chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate?
The IUPAC name of [chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate (CID 141164349) is [chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate.
What is the SMILES notation for [chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate?
The canonical SMILES for [chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate is CC(C)(C)OC(Cl)(OC(C)(C)C)OP(=O)(O)O.
What is the InChIKey of [chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate?
The InChIKey is MSDUCPQJYULWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClO6P/c1-7(2,3)14-9(10,15-8(4,5)6)16-17(11,12)13/h1-6H3,(H2,11,12,13).
What are the key properties of [chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate?
[chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate has a molecular weight of 290.68 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate is sourced from PubChem (CID 141164349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).