[2-(methylsulfonyloxymethyl)phenyl] 2,2-dimethylpropanoate

C13H18O5S — CID 89389905

IUPAC[2-(methylsulfonyloxymethyl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccccc1COS(C)(=O)=O
InChIInChI=1S/C13H18O5S/c1-13(2,3)12(14)18-11-8-6-5-7-10(11)9-17-19(4,15)16/h5-8H,9H2,1-4H3
InChIKeyFDZMSDRSZRYMET-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.11
Rot. Bonds4

About [2-(methylsulfonyloxymethyl)phenyl] 2,2-dimethylpropanoate

[2-(methylsulfonyloxymethyl)phenyl] 2,2-dimethylpropanoate (PubChem CID 89389905) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is [2-(methylsulfonyloxymethyl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(methylsulfonyloxymethyl)phenyl] 2,2-dimethylpropanoate
PubChem CID89389905
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name[2-(methylsulfonyloxymethyl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccccc1COS(C)(=O)=O
InChIInChI=1S/C13H18O5S/c1-13(2,3)12(14)18-11-8-6-5-7-10(11)9-17-19(4,15)16/h5-8H,9H2,1-4H3
InChIKeyFDZMSDRSZRYMET-UHFFFAOYSA-N
XLogP2.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-(methylsulfonyloxymethyl)phenyl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate
CID 13066161
[2-(hydroxymethyl)phenyl]methyl methanesulfonate
CID 91507365
bis(2-ethylphenyl) 2,2-dimethylpropanedioate
CID 91723973
(2-hexoxyphenyl)methyl methanesulfonate
CID 90319134
(2-ethylphenyl) 2,2-dimethylbutanoate
CID 174752063
[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209
[2-(phenoxymethyl)phenyl]methyl methanesulfonate
CID 126722935
(2-benzylphenyl)methyl methanesulfonate
CID 10446159
(2-fluoro-3-methoxyphenyl)methyl methanesulfonate
CID 59479330
2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid
CID 67574318
(2-cyanophenyl)methyl methanesulfonate
CID 107936439
ethyl 2-(2,2-dimethylpropanoyloxy)benzoate
CID 71314327

Frequently Asked Questions

What is the IUPAC name of [2-(methylsulfonyloxymethyl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(methylsulfonyloxymethyl)phenyl] 2,2-dimethylpropanoate (CID 89389905) is [2-(methylsulfonyloxymethyl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(methylsulfonyloxymethyl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(methylsulfonyloxymethyl)phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccccc1COS(C)(=O)=O.
What is the InChIKey of [2-(methylsulfonyloxymethyl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is FDZMSDRSZRYMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-13(2,3)12(14)18-11-8-6-5-7-10(11)9-17-19(4,15)16/h5-8H,9H2,1-4H3.
What are the key properties of [2-(methylsulfonyloxymethyl)phenyl] 2,2-dimethylpropanoate?
[2-(methylsulfonyloxymethyl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 286.35 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylsulfonyloxymethyl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 89389905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).