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

C13H13F3O4S — CID 115336214

IUPAC1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13F3O4S/c14-13(15,16)20-11-3-1-9(2-4-11)7-12(17)10-5-6-21(18,19)8-10/h1-4,10H,5-8H2
InChIKeyNVAYZWNCFQXPDF-UHFFFAOYSA-N
MW322.30 g/mol
LogP2.13
Rot. Bonds4

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

1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 115336214) has the molecular formula C13H13F3O4S and a molecular weight of 322.30 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID115336214
Molecular FormulaC13H13F3O4S
Molecular Weight322.30 g/mol
Exact Mass322.05
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13F3O4S/c14-13(15,16)20-11-3-1-9(2-4-11)7-12(17)10-5-6-21(18,19)8-10/h1-4,10H,5-8H2
InChIKeyNVAYZWNCFQXPDF-UHFFFAOYSA-N
XLogP2.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone with MolForge

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Related Compounds

1-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 62620228
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 64904975
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 171942829
1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone
CID 115336298
2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 64904345
1-(oxan-4-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 65329809
1-(oxolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 65330397
N-(1,1-dioxothiolan-3-yl)-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide
CID 47056370
1-(7-bicyclo[4.1.0]heptanyl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 114968084
1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 171942839
2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 107884081
2-(1,1-dioxothiolan-3-yl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 55599995

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 115336214) is 1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone is O=C(Cc1ccc(OC(F)(F)F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is NVAYZWNCFQXPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O4S/c14-13(15,16)20-11-3-1-9(2-4-11)7-12(17)10-5-6-21(18,19)8-10/h1-4,10H,5-8H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 322.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 115336214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).