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

C10H15F3O5S — CID 61490510

IUPAC2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butanoic acid
SMILESO=C(O)C(CCOCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15F3O5S/c11-10(12,13)6-18-3-1-8(9(14)15)7-2-4-19(16,17)5-7/h7-8H,1-6H2,(H,14,15)
InChIKeyFZGRIMGJDKPGTO-UHFFFAOYSA-N
MW304.29 g/mol
LogP1.09
Rot. Bonds6

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

2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butanoic acid (PubChem CID 61490510) has the molecular formula C10H15F3O5S and a molecular weight of 304.29 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butanoic acid
PubChem CID61490510
Molecular FormulaC10H15F3O5S
Molecular Weight304.29 g/mol
Exact Mass304.06
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butanoic acid
SMILESO=C(O)C(CCOCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15F3O5S/c11-10(12,13)6-18-3-1-8(9(14)15)7-2-4-19(16,17)5-7/h7-8H,1-6H2,(H,14,15)
InChIKeyFZGRIMGJDKPGTO-UHFFFAOYSA-N
XLogP1.09
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butanoic acid (CID 61490510) is 2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butanoic acid is O=C(O)C(CCOCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butanoic acid?
The InChIKey is FZGRIMGJDKPGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O5S/c11-10(12,13)6-18-3-1-8(9(14)15)7-2-4-19(16,17)5-7/h7-8H,1-6H2,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butanoic acid?
2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butanoic acid has a molecular weight of 304.29 g/mol, XLogP of 1.09, 6 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-(2,2,2-trifluoroethoxy)butanoic acid is sourced from PubChem (CID 61490510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).