ethyl 2-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]acetate

C17H15F3O4S — CID 6421238

IUPACethyl 2-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H15F3O4S/c1-2-24-16(21)15(25(22,23)14-6-4-3-5-7-14)12-8-10-13(11-9-12)17(18,19)20/h3-11,15H,2H2,1H3
InChIKeyJYPYBYPOXVSJBX-UHFFFAOYSA-N
MW372.36 g/mol
LogP3.78
Rot. Bonds5

About ethyl 2-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]acetate

ethyl 2-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 6421238) has the molecular formula C17H15F3O4S and a molecular weight of 372.36 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID6421238
Molecular FormulaC17H15F3O4S
Molecular Weight372.36 g/mol
Exact Mass372.06
IUPAC Nameethyl 2-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H15F3O4S/c1-2-24-16(21)15(25(22,23)14-6-4-3-5-7-14)12-8-10-13(11-9-12)17(18,19)20/h3-11,15H,2H2,1H3
InChIKeyJYPYBYPOXVSJBX-UHFFFAOYSA-N
XLogP3.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

MF-tricyclic
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2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]acetate (CID 6421238) is ethyl 2-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]acetate is CCOC(=O)C(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is JYPYBYPOXVSJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O4S/c1-2-24-16(21)15(25(22,23)14-6-4-3-5-7-14)12-8-10-13(11-9-12)17(18,19)20/h3-11,15H,2H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]acetate?
ethyl 2-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 372.36 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 6421238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).