[4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate

C12H15O4P — CID 118427003

IUPAC[4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(COP=O)cc1
InChIInChI=1S/C12H15O4P/c1-12(2,3)11(13)16-10-6-4-9(5-7-10)8-15-17-14/h4-7H,8H2,1-3H3
InChIKeyIMKGZMPYUPFSTH-UHFFFAOYSA-N
MW254.22 g/mol
LogP3.36
Rot. Bonds4

About [4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate

[4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate (PubChem CID 118427003) has the molecular formula C12H15O4P and a molecular weight of 254.22 g/mol. Its IUPAC name is [4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate
PubChem CID118427003
Molecular FormulaC12H15O4P
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Name[4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(COP=O)cc1
InChIInChI=1S/C12H15O4P/c1-12(2,3)11(13)16-10-6-4-9(5-7-10)8-15-17-14/h4-7H,8H2,1-3H3
InChIKeyIMKGZMPYUPFSTH-UHFFFAOYSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate
CID 59081476
[4-(but-3-ynylperoxymethyl)phenyl] 2,2-dimethylpropanoate
CID 118427002
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate
CID 10246815
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
CID 22447512
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
[4-(propylamino)phenyl] 2,2-dimethylpropanoate
CID 82532439
3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
CID 97036311
[4-(propylcarbamoyloxy)phenyl]methyl 2,2-dimethylpropanoate
CID 58962186
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992

Frequently Asked Questions

What is the IUPAC name of [4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate (CID 118427003) is [4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(COP=O)cc1.
What is the InChIKey of [4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is IMKGZMPYUPFSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15O4P/c1-12(2,3)11(13)16-10-6-4-9(5-7-10)8-15-17-14/h4-7H,8H2,1-3H3.
What are the key properties of [4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate?
[4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 254.22 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 118427003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).