2-(3-methylsulfonyloxyphenyl)-2-trimethylsilyloxyacetic acid

C12H18O6SSi — CID 23034212

IUPAC2-(3-methylsulfonyloxyphenyl)-2-trimethylsilyloxyacetic acid
SMILESC[Si](C)(C)OC(C(=O)O)c1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C12H18O6SSi/c1-19(15,16)17-10-7-5-6-9(8-10)11(12(13)14)18-20(2,3)4/h5-8,11H,1-4H3,(H,13,14)
InChIKeyIBVAZIPYFHPGFP-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.00
Rot. Bonds6

About 2-(3-methylsulfonyloxyphenyl)-2-trimethylsilyloxyacetic acid

2-(3-methylsulfonyloxyphenyl)-2-trimethylsilyloxyacetic acid (PubChem CID 23034212) has the molecular formula C12H18O6SSi and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-(3-methylsulfonyloxyphenyl)-2-trimethylsilyloxyacetic acid.

Molecular Properties

Compound Name2-(3-methylsulfonyloxyphenyl)-2-trimethylsilyloxyacetic acid
PubChem CID23034212
Molecular FormulaC12H18O6SSi
Molecular Weight318.42 g/mol
Exact Mass318.06
IUPAC Name2-(3-methylsulfonyloxyphenyl)-2-trimethylsilyloxyacetic acid
SMILESC[Si](C)(C)OC(C(=O)O)c1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C12H18O6SSi/c1-19(15,16)17-10-7-5-6-9(8-10)11(12(13)14)18-20(2,3)4/h5-8,11H,1-4H3,(H,13,14)
InChIKeyIBVAZIPYFHPGFP-UHFFFAOYSA-N
XLogP2.00
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid
CID 23034305
[3-(1-hydroxyethyl)phenyl] methanesulfonate
CID 75220208
[3-(3-oxobutan-2-yl)phenyl] methanesulfonate
CID 23034348
methyl 2-acetyloxy-2-(3-methylsulfonyloxyphenyl)acetate
CID 87297807
2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid
CID 23034522
1-phenyl-1-trimethylsilyloxypropan-2-one
CID 14957195
2-phenyl-2-(3-propan-2-ylphenoxy)acetic acid
CID 21063794
[3-(2-amino-2-phenylethyl)phenyl] methanesulfonate
CID 25032930
3-(3-methylsulfonyloxyphenyl)propanoic acid
CID 51072050
methyl 2-phenyl-2-trimethylsilyloxyacetate
CID 601544
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate
CID 87296361
4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate
CID 87298007

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonyloxyphenyl)-2-trimethylsilyloxyacetic acid?
The IUPAC name of 2-(3-methylsulfonyloxyphenyl)-2-trimethylsilyloxyacetic acid (CID 23034212) is 2-(3-methylsulfonyloxyphenyl)-2-trimethylsilyloxyacetic acid.
What is the SMILES notation for 2-(3-methylsulfonyloxyphenyl)-2-trimethylsilyloxyacetic acid?
The canonical SMILES for 2-(3-methylsulfonyloxyphenyl)-2-trimethylsilyloxyacetic acid is C[Si](C)(C)OC(C(=O)O)c1cccc(OS(C)(=O)=O)c1.
What is the InChIKey of 2-(3-methylsulfonyloxyphenyl)-2-trimethylsilyloxyacetic acid?
The InChIKey is IBVAZIPYFHPGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6SSi/c1-19(15,16)17-10-7-5-6-9(8-10)11(12(13)14)18-20(2,3)4/h5-8,11H,1-4H3,(H,13,14).
What are the key properties of 2-(3-methylsulfonyloxyphenyl)-2-trimethylsilyloxyacetic acid?
2-(3-methylsulfonyloxyphenyl)-2-trimethylsilyloxyacetic acid has a molecular weight of 318.42 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonyloxyphenyl)-2-trimethylsilyloxyacetic acid is sourced from PubChem (CID 23034212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).