2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid

C9H13F3O5S — CID 106705354

IUPAC2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid
SMILESO=C(O)C(COCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13F3O5S/c10-9(11,12)5-17-3-7(8(13)14)6-1-2-18(15,16)4-6/h6-7H,1-5H2,(H,13,14)
InChIKeyJKKOLSPOURVHJN-UHFFFAOYSA-N
MW290.26 g/mol
LogP0.70
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid

2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid (PubChem CID 106705354) has the molecular formula C9H13F3O5S and a molecular weight of 290.26 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid
PubChem CID106705354
Molecular FormulaC9H13F3O5S
Molecular Weight290.26 g/mol
Exact Mass290.04
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid
SMILESO=C(O)C(COCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13F3O5S/c10-9(11,12)5-17-3-7(8(13)14)6-1-2-18(15,16)4-6/h6-7H,1-5H2,(H,13,14)
InChIKeyJKKOLSPOURVHJN-UHFFFAOYSA-N
XLogP0.70
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 ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid
CID 103975911
N-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine
CID 106705870
2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenoxy)propanoic acid
CID 117238406
2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid
CID 117238250
2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid
CID 117238466
N-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine
CID 62530860
methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate
CID 117238483
2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 57370502
2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 61130836
3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 60794066
2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid
CID 117239668
1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-1-amine
CID 115517578

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid (CID 106705354) is 2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid is O=C(O)C(COCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid?
The InChIKey is JKKOLSPOURVHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O5S/c10-9(11,12)5-17-3-7(8(13)14)6-1-2-18(15,16)4-6/h6-7H,1-5H2,(H,13,14).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid?
2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid has a molecular weight of 290.26 g/mol, XLogP of 0.70, 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)-3-(2,2,2-trifluoroethoxy)propanoic acid is sourced from PubChem (CID 106705354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).