methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclopentyl)acetate

C14H13F3O5S — CID 67267501

IUPACmethyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclopentyl)acetate
SMILESCOC(=O)C(F)(C1CCC(=O)C1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H13F3O5S/c1-22-13(19)14(17,8-2-3-9(18)6-8)23(20,21)10-4-5-11(15)12(16)7-10/h4-5,7-8H,2-3,6H2,1H3
InChIKeyLTQOIUHZDMXUQF-UHFFFAOYSA-N
MW350.31 g/mol
LogP1.95
Rot. Bonds4

About methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclopentyl)acetate

methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclopentyl)acetate (PubChem CID 67267501) has the molecular formula C14H13F3O5S and a molecular weight of 350.31 g/mol. Its IUPAC name is methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclopentyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclopentyl)acetate
PubChem CID67267501
Molecular FormulaC14H13F3O5S
Molecular Weight350.31 g/mol
Exact Mass350.04
IUPAC Namemethyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclopentyl)acetate
SMILESCOC(=O)C(F)(C1CCC(=O)C1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H13F3O5S/c1-22-13(19)14(17,8-2-3-9(18)6-8)23(20,21)10-4-5-11(15)12(16)7-10/h4-5,7-8H,2-3,6H2,1H3
InChIKeyLTQOIUHZDMXUQF-UHFFFAOYSA-N
XLogP1.95
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclopentyl)acetate?
The IUPAC name of methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclopentyl)acetate (CID 67267501) is methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclopentyl)acetate.
What is the SMILES notation for methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclopentyl)acetate?
The canonical SMILES for methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclopentyl)acetate is COC(=O)C(F)(C1CCC(=O)C1)S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclopentyl)acetate?
The InChIKey is LTQOIUHZDMXUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O5S/c1-22-13(19)14(17,8-2-3-9(18)6-8)23(20,21)10-4-5-11(15)12(16)7-10/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclopentyl)acetate?
methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclopentyl)acetate has a molecular weight of 350.31 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclopentyl)acetate is sourced from PubChem (CID 67267501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).