(4-chlorophenyl)methyl phosphate;bis(dimethylazanium)

C11H22ClN2O4P — CID 70470680

IUPAC(4-chlorophenyl)methyl phosphate;bis(dimethylazanium)
SMILESC[NH2+]C.C[NH2+]C.O=P([O-])([O-])OCc1ccc(Cl)cc1
InChIInChI=1S/C7H8ClO4P.2C2H7N/c8-7-3-1-6(2-4-7)5-12-13(9,10)11;2*1-3-2/h1-4H,5H2,(H2,9,10,11);2*3H,1-2H3
InChIKeyAHTLACLBNIBQIY-UHFFFAOYSA-N
MW312.73 g/mol
LogP-1.70
Rot. Bonds3

About (4-chlorophenyl)methyl phosphate;bis(dimethylazanium)

(4-chlorophenyl)methyl phosphate;bis(dimethylazanium) (PubChem CID 70470680) has the molecular formula C11H22ClN2O4P and a molecular weight of 312.73 g/mol. Its IUPAC name is (4-chlorophenyl)methyl phosphate;bis(dimethylazanium).

Molecular Properties

Compound Name(4-chlorophenyl)methyl phosphate;bis(dimethylazanium)
PubChem CID70470680
Molecular FormulaC11H22ClN2O4P
Molecular Weight312.73 g/mol
Exact Mass312.10
IUPAC Name(4-chlorophenyl)methyl phosphate;bis(dimethylazanium)
SMILESC[NH2+]C.C[NH2+]C.O=P([O-])([O-])OCc1ccc(Cl)cc1
InChIInChI=1S/C7H8ClO4P.2C2H7N/c8-7-3-1-6(2-4-7)5-12-13(9,10)11;2*1-3-2/h1-4H,5H2,(H2,9,10,11);2*3H,1-2H3
InChIKeyAHTLACLBNIBQIY-UHFFFAOYSA-N
XLogP-1.70
TPSA105.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl phosphate;bis(dimethylazanium)?
The IUPAC name of (4-chlorophenyl)methyl phosphate;bis(dimethylazanium) (CID 70470680) is (4-chlorophenyl)methyl phosphate;bis(dimethylazanium).
What is the SMILES notation for (4-chlorophenyl)methyl phosphate;bis(dimethylazanium)?
The canonical SMILES for (4-chlorophenyl)methyl phosphate;bis(dimethylazanium) is C[NH2+]C.C[NH2+]C.O=P([O-])([O-])OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl phosphate;bis(dimethylazanium)?
The InChIKey is AHTLACLBNIBQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClO4P.2C2H7N/c8-7-3-1-6(2-4-7)5-12-13(9,10)11;2*1-3-2/h1-4H,5H2,(H2,9,10,11);2*3H,1-2H3.
What are the key properties of (4-chlorophenyl)methyl phosphate;bis(dimethylazanium)?
(4-chlorophenyl)methyl phosphate;bis(dimethylazanium) has a molecular weight of 312.73 g/mol, XLogP of -1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl phosphate;bis(dimethylazanium) is sourced from PubChem (CID 70470680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).