2-(1,1-dioxothiolan-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone

C13H12F4O3S — CID 107291277

IUPAC2-(1,1-dioxothiolan-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CC1CCS(=O)(=O)C1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C13H12F4O3S/c14-11-6-9(1-2-10(11)13(15,16)17)12(18)5-8-3-4-21(19,20)7-8/h1-2,6,8H,3-5,7H2
InChIKeyPZMCBFQMRKMTOH-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.85
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone

2-(1,1-dioxothiolan-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 107291277) has the molecular formula C13H12F4O3S and a molecular weight of 324.30 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
PubChem CID107291277
Molecular FormulaC13H12F4O3S
Molecular Weight324.30 g/mol
Exact Mass324.04
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CC1CCS(=O)(=O)C1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C13H12F4O3S/c14-11-6-9(1-2-10(11)13(15,16)17)12(18)5-8-3-4-21(19,20)7-8/h1-2,6,8H,3-5,7H2
InChIKeyPZMCBFQMRKMTOH-UHFFFAOYSA-N
XLogP2.85
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cycloheptyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 107291304
2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102757296
3-cyclopentyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
CID 107291308
2-cyclopentyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 114969279
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 107291236
2-cyclohexyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 114967621
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid
CID 60749898
N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 126832675
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940088
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940091
2-(1,1-dioxothiolan-3-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 105111563
[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanone
CID 107288167

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone (CID 107291277) is 2-(1,1-dioxothiolan-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone is O=C(CC1CCS(=O)(=O)C1)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is PZMCBFQMRKMTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4O3S/c14-11-6-9(1-2-10(11)13(15,16)17)12(18)5-8-3-4-21(19,20)7-8/h1-2,6,8H,3-5,7H2.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone?
2-(1,1-dioxothiolan-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 324.30 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 107291277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).