(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate

C13H18O5S — CID 118346151

IUPAC(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C13H18O5S/c1-5-13(2,3)12(14)17-10-6-8-11(9-7-10)18-19(4,15)16/h6-9H,5H2,1-4H3
InChIKeyJCFPHIGLFXVOEY-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.37
Rot. Bonds5

About (4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate

(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate (PubChem CID 118346151) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is (4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
PubChem CID118346151
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C13H18O5S/c1-5-13(2,3)12(14)17-10-6-8-11(9-7-10)18-19(4,15)16/h6-9H,5H2,1-4H3
InChIKeyJCFPHIGLFXVOEY-UHFFFAOYSA-N
XLogP2.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.37
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'}

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Related Compounds

(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate
CID 140866340
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2,2-dimethylbutanoate
CID 140775113
[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
CID 130261506
(4-hydroxyphenyl) methanesulfonate
CID 572998
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
CID 90306744
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 160765535
[4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate
CID 158030228

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate?
The IUPAC name of (4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate (CID 118346151) is (4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate?
The canonical SMILES for (4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of (4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate?
The InChIKey is JCFPHIGLFXVOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-5-13(2,3)12(14)17-10-6-8-11(9-7-10)18-19(4,15)16/h6-9H,5H2,1-4H3.
What are the key properties of (4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate?
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate has a molecular weight of 286.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 118346151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).