[(3,4-difluorophenyl)sulfonyl-(3-oxocyclopentyl)methyl] acetate

C14H14F2O5S — CID 172736315

IUPAC[(3,4-difluorophenyl)sulfonyl-(3-oxocyclopentyl)methyl] acetate
SMILESCC(=O)OC(C1CCC(=O)C1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H14F2O5S/c1-8(17)21-14(9-2-3-10(18)6-9)22(19,20)11-4-5-12(15)13(16)7-11/h4-5,7,9,14H,2-3,6H2,1H3
InChIKeyIMIUDQOXLHAIDA-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.00
Rot. Bonds4

About [(3,4-difluorophenyl)sulfonyl-(3-oxocyclopentyl)methyl] acetate

[(3,4-difluorophenyl)sulfonyl-(3-oxocyclopentyl)methyl] acetate (PubChem CID 172736315) has the molecular formula C14H14F2O5S and a molecular weight of 332.32 g/mol. Its IUPAC name is [(3,4-difluorophenyl)sulfonyl-(3-oxocyclopentyl)methyl] acetate.

Molecular Properties

Compound Name[(3,4-difluorophenyl)sulfonyl-(3-oxocyclopentyl)methyl] acetate
PubChem CID172736315
Molecular FormulaC14H14F2O5S
Molecular Weight332.32 g/mol
Exact Mass332.05
IUPAC Name[(3,4-difluorophenyl)sulfonyl-(3-oxocyclopentyl)methyl] acetate
SMILESCC(=O)OC(C1CCC(=O)C1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H14F2O5S/c1-8(17)21-14(9-2-3-10(18)6-9)22(19,20)11-4-5-12(15)13(16)7-11/h4-5,7,9,14H,2-3,6H2,1H3
InChIKeyIMIUDQOXLHAIDA-UHFFFAOYSA-N
XLogP2.00
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate
CID 102084436
Methyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1-carboxylate
CID 163297805
Ethyl 2-((4-methylphenyl)sulfonyl)cyclopentanecarboxylate
CID 382191
3-Fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one
CID 10991834
(3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one
CID 11068199
Dimethyl 2-[(4-fluorophenyl)sulfonylmethyl]butanedioate
CID 58349679
(RS,SR)-benzenesulfonyl-fluoro-(3-oxo-cyclopentyl)-acetic acid methyl ester
CID 67266687
Methyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclopentyl)acetate
CID 67266805
Methyl 2-(3,4-difluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate
CID 67266812
Methyl 2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclopentyl)acetate
CID 67266948
Methyl 2-(3,4-difluorophenyl)sulfonyl-2-(3-oxocyclopentyl)acetate
CID 67267346

Frequently Asked Questions

What is the IUPAC name of [(3,4-difluorophenyl)sulfonyl-(3-oxocyclopentyl)methyl] acetate?
The IUPAC name of [(3,4-difluorophenyl)sulfonyl-(3-oxocyclopentyl)methyl] acetate (CID 172736315) is [(3,4-difluorophenyl)sulfonyl-(3-oxocyclopentyl)methyl] acetate.
What is the SMILES notation for [(3,4-difluorophenyl)sulfonyl-(3-oxocyclopentyl)methyl] acetate?
The canonical SMILES for [(3,4-difluorophenyl)sulfonyl-(3-oxocyclopentyl)methyl] acetate is CC(=O)OC(C1CCC(=O)C1)S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [(3,4-difluorophenyl)sulfonyl-(3-oxocyclopentyl)methyl] acetate?
The InChIKey is IMIUDQOXLHAIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2O5S/c1-8(17)21-14(9-2-3-10(18)6-9)22(19,20)11-4-5-12(15)13(16)7-11/h4-5,7,9,14H,2-3,6H2,1H3.
What are the key properties of [(3,4-difluorophenyl)sulfonyl-(3-oxocyclopentyl)methyl] acetate?
[(3,4-difluorophenyl)sulfonyl-(3-oxocyclopentyl)methyl] acetate has a molecular weight of 332.32 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,4-difluorophenyl)sulfonyl-(3-oxocyclopentyl)methyl] acetate is sourced from PubChem (CID 172736315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).