(4-diethoxyphosphoryloxyphenyl)methyl carbonochloridate

C12H16ClO6P — CID 131976846

IUPAC(4-diethoxyphosphoryloxyphenyl)methyl carbonochloridate
SMILESCCOP(=O)(OCC)Oc1ccc(COC(=O)Cl)cc1
InChIInChI=1S/C12H16ClO6P/c1-3-17-20(15,18-4-2)19-11-7-5-10(6-8-11)9-16-12(13)14/h5-8H,3-4,9H2,1-2H3
InChIKeyWYULCPHCKJMVTQ-UHFFFAOYSA-N
MW322.68 g/mol
LogP4.12
Rot. Bonds8

About (4-diethoxyphosphoryloxyphenyl)methyl carbonochloridate

(4-diethoxyphosphoryloxyphenyl)methyl carbonochloridate (PubChem CID 131976846) has the molecular formula C12H16ClO6P and a molecular weight of 322.68 g/mol. Its IUPAC name is (4-diethoxyphosphoryloxyphenyl)methyl carbonochloridate.

Molecular Properties

Compound Name(4-diethoxyphosphoryloxyphenyl)methyl carbonochloridate
PubChem CID131976846
Molecular FormulaC12H16ClO6P
Molecular Weight322.68 g/mol
Exact Mass322.04
IUPAC Name(4-diethoxyphosphoryloxyphenyl)methyl carbonochloridate
SMILESCCOP(=O)(OCC)Oc1ccc(COC(=O)Cl)cc1
InChIInChI=1S/C12H16ClO6P/c1-3-17-20(15,18-4-2)19-11-7-5-10(6-8-11)9-16-12(13)14/h5-8H,3-4,9H2,1-2H3
InChIKeyWYULCPHCKJMVTQ-UHFFFAOYSA-N
XLogP4.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.68
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(carbonochloridoyloxymethyl)phenyl]methyl carbonochloridate
CID 19028303
ethyl bis(4-hydroxyphenyl) phosphate
CID 137357860
[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] diethyl phosphate
CID 59859472
(4-methylsulfonylphenyl)methyl carbonochloridate
CID 87610432
methyl 4-(carbonochloridoyloxymethyl)benzoate
CID 54328192
diethyl (4-formylphenyl) phosphate
CID 10539111
[4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate
CID 59081476
4-diethoxyphosphoryloxy-N-hydroxybenzeneamine oxide
CID 163180334
[3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate
CID 101168778
[4-[(4-methoxyphenyl)diazenyl]phenyl]methyl carbonochloridate
CID 87506222
(2S)-6-amino-2-[(4-diethoxyphosphoryloxyphenyl)methoxycarbonylamino]hexanoic acid;oxolane
CID 175552670
benzyl carbonochloridate
CID 10387

Frequently Asked Questions

What is the IUPAC name of (4-diethoxyphosphoryloxyphenyl)methyl carbonochloridate?
The IUPAC name of (4-diethoxyphosphoryloxyphenyl)methyl carbonochloridate (CID 131976846) is (4-diethoxyphosphoryloxyphenyl)methyl carbonochloridate.
What is the SMILES notation for (4-diethoxyphosphoryloxyphenyl)methyl carbonochloridate?
The canonical SMILES for (4-diethoxyphosphoryloxyphenyl)methyl carbonochloridate is CCOP(=O)(OCC)Oc1ccc(COC(=O)Cl)cc1.
What is the InChIKey of (4-diethoxyphosphoryloxyphenyl)methyl carbonochloridate?
The InChIKey is WYULCPHCKJMVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClO6P/c1-3-17-20(15,18-4-2)19-11-7-5-10(6-8-11)9-16-12(13)14/h5-8H,3-4,9H2,1-2H3.
What are the key properties of (4-diethoxyphosphoryloxyphenyl)methyl carbonochloridate?
(4-diethoxyphosphoryloxyphenyl)methyl carbonochloridate has a molecular weight of 322.68 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-diethoxyphosphoryloxyphenyl)methyl carbonochloridate is sourced from PubChem (CID 131976846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).