[2-(4-methylsulfonylphenyl)acetyl] 2,2,2-trifluoroacetate

C11H9F3O5S — CID 135036954

IUPAC[2-(4-methylsulfonylphenyl)acetyl] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)c1ccc(CC(=O)OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O5S/c1-20(17,18)8-4-2-7(3-5-8)6-9(15)19-10(16)11(12,13)14/h2-5H,6H2,1H3
InChIKeyTYOMXYJVTDQDRA-UHFFFAOYSA-N
MW310.25 g/mol
LogP1.26
Rot. Bonds3

About [2-(4-methylsulfonylphenyl)acetyl] 2,2,2-trifluoroacetate

[2-(4-methylsulfonylphenyl)acetyl] 2,2,2-trifluoroacetate (PubChem CID 135036954) has the molecular formula C11H9F3O5S and a molecular weight of 310.25 g/mol. Its IUPAC name is [2-(4-methylsulfonylphenyl)acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(4-methylsulfonylphenyl)acetyl] 2,2,2-trifluoroacetate
PubChem CID135036954
Molecular FormulaC11H9F3O5S
Molecular Weight310.25 g/mol
Exact Mass310.01
IUPAC Name[2-(4-methylsulfonylphenyl)acetyl] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)c1ccc(CC(=O)OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O5S/c1-20(17,18)8-4-2-7(3-5-8)6-9(15)19-10(16)11(12,13)14/h2-5H,6H2,1H3
InChIKeyTYOMXYJVTDQDRA-UHFFFAOYSA-N
XLogP1.26
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

MF-tricyclic
CID 127923
4-Mesylphenylacetic acid
CID 572345
4-(Methylthio)phenylacetic acid
CID 4983912
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
CID 30545073
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-nonanoic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 10841917
5-Keto Vioxx
CID 12185669
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
2-(4-(Ethanesulfonyl)phenyl)acetic acid
CID 4329829
Ethyl (4-(methylthio)phenyl)acetate
CID 10512649
Methyl 3-[4-(chlorosulfonyl)phenyl]propanoate
CID 23158517

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylphenyl)acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(4-methylsulfonylphenyl)acetyl] 2,2,2-trifluoroacetate (CID 135036954) is [2-(4-methylsulfonylphenyl)acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(4-methylsulfonylphenyl)acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(4-methylsulfonylphenyl)acetyl] 2,2,2-trifluoroacetate is CS(=O)(=O)c1ccc(CC(=O)OC(=O)C(F)(F)F)cc1.
What is the InChIKey of [2-(4-methylsulfonylphenyl)acetyl] 2,2,2-trifluoroacetate?
The InChIKey is TYOMXYJVTDQDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O5S/c1-20(17,18)8-4-2-7(3-5-8)6-9(15)19-10(16)11(12,13)14/h2-5H,6H2,1H3.
What are the key properties of [2-(4-methylsulfonylphenyl)acetyl] 2,2,2-trifluoroacetate?
[2-(4-methylsulfonylphenyl)acetyl] 2,2,2-trifluoroacetate has a molecular weight of 310.25 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylphenyl)acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 135036954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).