1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one

C14H15F3O3S — CID 105092966

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H15F3O3S/c15-14(16,17)12-3-1-10(2-4-12)7-13(18)8-11-5-6-21(19,20)9-11/h1-4,11H,5-9H2
InChIKeyYCXCUUZZZVYHAC-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.64
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one

1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 105092966) has the molecular formula C14H15F3O3S and a molecular weight of 320.33 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
PubChem CID105092966
Molecular FormulaC14H15F3O3S
Molecular Weight320.33 g/mol
Exact Mass320.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H15F3O3S/c15-14(16,17)12-3-1-10(2-4-12)7-13(18)8-11-5-6-21(19,20)9-11/h1-4,11H,5-9H2
InChIKeyYCXCUUZZZVYHAC-UHFFFAOYSA-N
XLogP2.64
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17463040
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 64904975
2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102757296
1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 105085993
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 8865692
1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105135759
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 47032195
1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105123439
1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one
CID 105080030
1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one
CID 105087928
1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105102489
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295918

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one (CID 105092966) is 1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one is O=C(Cc1ccc(C(F)(F)F)cc1)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is YCXCUUZZZVYHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O3S/c15-14(16,17)12-3-1-10(2-4-12)7-13(18)8-11-5-6-21(19,20)9-11/h1-4,11H,5-9H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one?
1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 320.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 105092966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).