1-(10,10-dioxophenoxathiin-1-yl)-2,2,2-trifluoroethanone

C14H7F3O4S — CID 10853701

IUPAC1-(10,10-dioxophenoxathiin-1-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1cccc2c1S(=O)(=O)c1ccccc1O2)C(F)(F)F
InChIInChI=1S/C14H7F3O4S/c15-14(16,17)13(18)8-4-3-6-10-12(8)22(19,20)11-7-2-1-5-9(11)21-10/h1-7H
InChIKeySHMUARXAVIMEGJ-UHFFFAOYSA-N
MW328.27 g/mol
LogP3.37
Rot. Bonds1

About 1-(10,10-dioxophenoxathiin-1-yl)-2,2,2-trifluoroethanone

1-(10,10-dioxophenoxathiin-1-yl)-2,2,2-trifluoroethanone (PubChem CID 10853701) has the molecular formula C14H7F3O4S and a molecular weight of 328.27 g/mol. Its IUPAC name is 1-(10,10-dioxophenoxathiin-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(10,10-dioxophenoxathiin-1-yl)-2,2,2-trifluoroethanone
PubChem CID10853701
Molecular FormulaC14H7F3O4S
Molecular Weight328.27 g/mol
Exact Mass328.00
IUPAC Name1-(10,10-dioxophenoxathiin-1-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1cccc2c1S(=O)(=O)c1ccccc1O2)C(F)(F)F
InChIInChI=1S/C14H7F3O4S/c15-14(16,17)13(18)8-4-3-6-10-12(8)22(19,20)11-7-2-1-5-9(11)21-10/h1-7H
InChIKeySHMUARXAVIMEGJ-UHFFFAOYSA-N
XLogP3.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-Methoxyphenyl)-2-(phenylsulfonyl)ethanone
CID 16750524
1-(10,10-Dioxophenoxathiin-2-yl)ethanone
CID 515177
Methyl 2-(10,10-dioxophenoxathiin-1-yl)-2-oxoacetate
CID 10495759
1-Trifluoromethyl-phenoxathiine 10,10-dioxide
CID 10637921
3-Ethyl-phenoxathiine 10-oxide
CID 10752822
1-(8-Acetyl-10,10-dioxophenoxathiin-3-yl)ethanone
CID 10757764
1-Methyl-phenoxathiine 10-oxide
CID 10847058
1-(10,10-Dioxo-10H-10lambda*6*-phenoxathiin-1-yl)-ethanone
CID 10333539
1,9-Dicarboxyphenoxathiin-10,10-dioxide
CID 3535325
10,10-Dioxophenoxathiine-3-carboxylic acid
CID 10564378
1-Ethylphenoxathiine 10-oxide
CID 10776695
(3Z)-3-[[2-(difluoromethoxy)phenyl]methylidene]-6-fluoro-1,1-dioxothiochromen-4-one
CID 2573151

Frequently Asked Questions

What is the IUPAC name of 1-(10,10-dioxophenoxathiin-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(10,10-dioxophenoxathiin-1-yl)-2,2,2-trifluoroethanone (CID 10853701) is 1-(10,10-dioxophenoxathiin-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(10,10-dioxophenoxathiin-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(10,10-dioxophenoxathiin-1-yl)-2,2,2-trifluoroethanone is O=C(c1cccc2c1S(=O)(=O)c1ccccc1O2)C(F)(F)F.
What is the InChIKey of 1-(10,10-dioxophenoxathiin-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is SHMUARXAVIMEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3O4S/c15-14(16,17)13(18)8-4-3-6-10-12(8)22(19,20)11-7-2-1-5-9(11)21-10/h1-7H.
What are the key properties of 1-(10,10-dioxophenoxathiin-1-yl)-2,2,2-trifluoroethanone?
1-(10,10-dioxophenoxathiin-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 328.27 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10,10-dioxophenoxathiin-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 10853701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).