ethyl 2-(benzenesulfonylmethyl)-4,4,4-trifluoro-3-oxobutanoate

C13H13F3O5S — CID 3422463

IUPACethyl 2-(benzenesulfonylmethyl)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(CS(=O)(=O)c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C13H13F3O5S/c1-2-21-12(18)10(11(17)13(14,15)16)8-22(19,20)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyKKQGYZZYTMJNIG-UHFFFAOYSA-N
MW338.30 g/mol
LogP1.77
Rot. Bonds6

About ethyl 2-(benzenesulfonylmethyl)-4,4,4-trifluoro-3-oxobutanoate

ethyl 2-(benzenesulfonylmethyl)-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 3422463) has the molecular formula C13H13F3O5S and a molecular weight of 338.30 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonylmethyl)-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonylmethyl)-4,4,4-trifluoro-3-oxobutanoate
PubChem CID3422463
Molecular FormulaC13H13F3O5S
Molecular Weight338.30 g/mol
Exact Mass338.04
IUPAC Nameethyl 2-(benzenesulfonylmethyl)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(CS(=O)(=O)c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C13H13F3O5S/c1-2-21-12(18)10(11(17)13(14,15)16)8-22(19,20)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyKKQGYZZYTMJNIG-UHFFFAOYSA-N
XLogP1.77
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 51.77
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonylmethyl)-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl 2-(benzenesulfonylmethyl)-4,4,4-trifluoro-3-oxobutanoate (CID 3422463) is ethyl 2-(benzenesulfonylmethyl)-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonylmethyl)-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl 2-(benzenesulfonylmethyl)-4,4,4-trifluoro-3-oxobutanoate is CCOC(=O)C(CS(=O)(=O)c1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-(benzenesulfonylmethyl)-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is KKQGYZZYTMJNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O5S/c1-2-21-12(18)10(11(17)13(14,15)16)8-22(19,20)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonylmethyl)-4,4,4-trifluoro-3-oxobutanoate?
ethyl 2-(benzenesulfonylmethyl)-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 338.30 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonylmethyl)-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 3422463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).