ditert-butyl chloromethyl phosphate

C9H20ClO4P — CID 11701630

IUPACditert-butyl chloromethyl phosphate
SMILESCC(C)(C)OP(=O)(OCCl)OC(C)(C)C
InChIInChI=1S/C9H20ClO4P/c1-8(2,3)13-15(11,12-7-10)14-9(4,5)6/h7H2,1-6H3
InChIKeyLNJAJHJFSKUCIR-UHFFFAOYSA-N
MW258.68 g/mol
LogP3.94
Rot. Bonds4

About ditert-butyl chloromethyl phosphate

ditert-butyl chloromethyl phosphate (PubChem CID 11701630) has the molecular formula C9H20ClO4P and a molecular weight of 258.68 g/mol. Its IUPAC name is ditert-butyl chloromethyl phosphate.

Molecular Properties

Compound Nameditert-butyl chloromethyl phosphate
PubChem CID11701630
Molecular FormulaC9H20ClO4P
Molecular Weight258.68 g/mol
Exact Mass258.08
IUPAC Nameditert-butyl chloromethyl phosphate
SMILESCC(C)(C)OP(=O)(OCCl)OC(C)(C)C
InChIInChI=1S/C9H20ClO4P/c1-8(2,3)13-15(11,12-7-10)14-9(4,5)6/h7H2,1-6H3
InChIKeyLNJAJHJFSKUCIR-UHFFFAOYSA-N
XLogP3.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 53.94
H-Bond Donors ≤ 50
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 ditert-butyl chloromethyl phosphate?
The IUPAC name of ditert-butyl chloromethyl phosphate (CID 11701630) is ditert-butyl chloromethyl phosphate.
What is the SMILES notation for ditert-butyl chloromethyl phosphate?
The canonical SMILES for ditert-butyl chloromethyl phosphate is CC(C)(C)OP(=O)(OCCl)OC(C)(C)C.
What is the InChIKey of ditert-butyl chloromethyl phosphate?
The InChIKey is LNJAJHJFSKUCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClO4P/c1-8(2,3)13-15(11,12-7-10)14-9(4,5)6/h7H2,1-6H3.
What are the key properties of ditert-butyl chloromethyl phosphate?
ditert-butyl chloromethyl phosphate has a molecular weight of 258.68 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl chloromethyl phosphate is sourced from PubChem (CID 11701630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).