2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid

C9H13F3O5S — CID 79422442

IUPAC2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid
SMILESO=C(O)C(CCOC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13F3O5S/c10-9(11,12)17-3-1-7(8(13)14)6-2-4-18(15,16)5-6/h6-7H,1-5H2,(H,13,14)
InChIKeyGVCHTMCRRWOCJV-UHFFFAOYSA-N
MW290.26 g/mol
LogP1.05
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid

2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid (PubChem CID 79422442) has the molecular formula C9H13F3O5S and a molecular weight of 290.26 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid
PubChem CID79422442
Molecular FormulaC9H13F3O5S
Molecular Weight290.26 g/mol
Exact Mass290.04
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid
SMILESO=C(O)C(CCOC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13F3O5S/c10-9(11,12)17-3-1-7(8(13)14)6-2-4-18(15,16)5-6/h6-7H,1-5H2,(H,13,14)
InChIKeyGVCHTMCRRWOCJV-UHFFFAOYSA-N
XLogP1.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-Dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 61490510
2-(1,1-Dioxothiolan-3-yl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 61491507
1,1-Dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-3-carboxylic acid
CID 78991871
1,1-Dioxo-3-[3-(2,2,2-trifluoroethoxy)propyl]thiolane-3-carboxylic acid
CID 78991875
2-(1,1-Dioxothiolan-3-yl)-5,5,5-trifluoro-4-hydroxypentanoic acid
CID 79419082
2-(1,1-Dioxothiolan-3-yl)-4,4,4-trifluorobutanoic acid
CID 79425104
2-(1,1-Dioxothiolan-3-yl)-5,5,5-trifluoropentanoic acid
CID 79425436
2-(1,1-Dioxothiolan-3-yl)-4,4-difluorobutanoic acid
CID 79425653
2-(1,1-Dioxothiolan-3-yl)-4-fluorobutanoic acid
CID 80694793
2-(1,1-Dioxothiolan-3-yl)-5-fluoropentanoic acid
CID 81114245
2-[2-(Trifluoromethoxy)ethyl]thiolane-2-carboxylic acid
CID 83173587
2-[2-(2,2,2-Trifluoroethoxy)ethyl]thiolane-2-carboxylic acid
CID 83174400

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid (CID 79422442) is 2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid is O=C(O)C(CCOC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid?
The InChIKey is GVCHTMCRRWOCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O5S/c10-9(11,12)17-3-1-7(8(13)14)6-2-4-18(15,16)5-6/h6-7H,1-5H2,(H,13,14).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid?
2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid has a molecular weight of 290.26 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid is sourced from PubChem (CID 79422442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).