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

C13H13F3O3S — CID 64904975

IUPAC1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13F3O3S/c14-13(15,16)11-3-1-9(2-4-11)7-12(17)10-5-6-20(18,19)8-10/h1-4,10H,5-8H2
InChIKeyCCJRXJSDTOQXPP-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.25
Rot. Bonds3

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

1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 64904975) has the molecular formula C13H13F3O3S and a molecular weight of 306.31 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID64904975
Molecular FormulaC13H13F3O3S
Molecular Weight306.31 g/mol
Exact Mass306.05
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13F3O3S/c14-13(15,16)11-3-1-9(2-4-11)7-12(17)10-5-6-20(18,19)8-10/h1-4,10H,5-8H2
InChIKeyCCJRXJSDTOQXPP-UHFFFAOYSA-N
XLogP2.25
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 115336214
2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 64904345
1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone
CID 115336298
1-cyclopentyl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62114725
1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 105092966
2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 107884081
1-[4-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 116592401
1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone
CID 64904976
1,1-dioxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]thiolane-3-carboxamide
CID 55803512
2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17463040
(3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide
CID 8843976
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 47032195

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone (CID 64904975) is 1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(C(F)(F)F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is CCJRXJSDTOQXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3S/c14-13(15,16)11-3-1-9(2-4-11)7-12(17)10-5-6-20(18,19)8-10/h1-4,10H,5-8H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 306.31 g/mol, XLogP of 2.25, 3 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)-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 64904975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).