4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid

C12H11F3O5S — CID 63320702

IUPAC4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(OC2CCS(=O)(=O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C12H11F3O5S/c13-12(14,15)9-5-7(11(16)17)1-2-10(9)20-8-3-4-21(18,19)6-8/h1-2,5,8H,3-4,6H2,(H,16,17)
InChIKeyZPKJSLOJAYGVDR-UHFFFAOYSA-N
MW324.28 g/mol
LogP1.97
Rot. Bonds3

About 4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid

4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid (PubChem CID 63320702) has the molecular formula C12H11F3O5S and a molecular weight of 324.28 g/mol. Its IUPAC name is 4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid
PubChem CID63320702
Molecular FormulaC12H11F3O5S
Molecular Weight324.28 g/mol
Exact Mass324.03
IUPAC Name4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(OC2CCS(=O)(=O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C12H11F3O5S/c13-12(14,15)9-5-7(11(16)17)1-2-10(9)20-8-3-4-21(18,19)6-8/h1-2,5,8H,3-4,6H2,(H,16,17)
InChIKeyZPKJSLOJAYGVDR-UHFFFAOYSA-N
XLogP1.97
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid
CID 54914559
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzoic acid
CID 54914913
3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid
CID 117443314
1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone
CID 113389568
3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid
CID 117433322
3-(1,1-dioxothiolan-3-yl)oxynaphthalene-2-carboxylic acid
CID 61057124
4-(3-oxocyclopentyl)oxy-3-(trifluoromethyl)benzamide
CID 115468230
1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanone
CID 63651713
methyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate
CID 54914653
5-bromo-2-(1,1-dioxothiolan-3-yl)oxyaniline
CID 65429229
2-(1,1-dioxothiolan-3-yl)oxy-5-methylaniline
CID 61313611
3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide
CID 107691677

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid (CID 63320702) is 4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(OC2CCS(=O)(=O)C2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid?
The InChIKey is ZPKJSLOJAYGVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O5S/c13-12(14,15)9-5-7(11(16)17)1-2-10(9)20-8-3-4-21(18,19)6-8/h1-2,5,8H,3-4,6H2,(H,16,17).
What are the key properties of 4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid?
4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid has a molecular weight of 324.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 63320702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).