2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone

C12H12ClFO3S — CID 107884081

IUPAC2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
SMILESO=C(Cc1ccc(Cl)c(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H12ClFO3S/c13-10-2-1-8(5-11(10)14)6-12(15)9-3-4-18(16,17)7-9/h1-2,5,9H,3-4,6-7H2
InChIKeyZRUPXOQXMCPPHR-UHFFFAOYSA-N
MW290.74 g/mol
LogP2.03
Rot. Bonds3

About 2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone

2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone (PubChem CID 107884081) has the molecular formula C12H12ClFO3S and a molecular weight of 290.74 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
PubChem CID107884081
Molecular FormulaC12H12ClFO3S
Molecular Weight290.74 g/mol
Exact Mass290.02
IUPAC Name2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
SMILESO=C(Cc1ccc(Cl)c(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H12ClFO3S/c13-10-2-1-8(5-11(10)14)6-12(15)9-3-4-18(16,17)7-9/h1-2,5,9H,3-4,6-7H2
InChIKeyZRUPXOQXMCPPHR-UHFFFAOYSA-N
XLogP2.03
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.74
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 64904345
2-(4-chloro-3-fluorophenyl)-1-cyclopropylethanone
CID 107883911
2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 113289654
2-(4-chloro-3-fluorophenyl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 107890896
1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone
CID 115336298
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 64904975
1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone
CID 64904976
2-(4-chloro-3-fluorophenyl)-1-(4-propylcyclohexyl)ethanone
CID 107883999
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 115336214
1-(2-aminocyclopentyl)-2-(4-chloro-3-fluorophenyl)ethanone
CID 107890100
3-[1-chloro-3-(4-chloro-3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 107893118
2-(4-chloro-3-fluorophenyl)-1-(oxan-2-yl)ethanone
CID 107890629

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone (CID 107884081) is 2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone is O=C(Cc1ccc(Cl)c(F)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone?
The InChIKey is ZRUPXOQXMCPPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO3S/c13-10-2-1-8(5-11(10)14)6-12(15)9-3-4-18(16,17)7-9/h1-2,5,9H,3-4,6-7H2.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone?
2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone has a molecular weight of 290.74 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone is sourced from PubChem (CID 107884081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).