2-(1,1-dioxothiolan-3-yl)-6,6,6-trifluorohexanoic acid

C10H15F3O4S — CID 113326611

IUPAC2-(1,1-dioxothiolan-3-yl)-6,6,6-trifluorohexanoic acid
SMILESO=C(O)C(CCCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15F3O4S/c11-10(12,13)4-1-2-8(9(14)15)7-3-5-18(16,17)6-7/h7-8H,1-6H2,(H,14,15)
InChIKeySCZUBUHVBJHVEW-UHFFFAOYSA-N
MW288.29 g/mol
LogP1.85
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-6,6,6-trifluorohexanoic acid

2-(1,1-dioxothiolan-3-yl)-6,6,6-trifluorohexanoic acid (PubChem CID 113326611) has the molecular formula C10H15F3O4S and a molecular weight of 288.29 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-6,6,6-trifluorohexanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-6,6,6-trifluorohexanoic acid
PubChem CID113326611
Molecular FormulaC10H15F3O4S
Molecular Weight288.29 g/mol
Exact Mass288.06
IUPAC Name2-(1,1-dioxothiolan-3-yl)-6,6,6-trifluorohexanoic acid
SMILESO=C(O)C(CCCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15F3O4S/c11-10(12,13)4-1-2-8(9(14)15)7-3-5-18(16,17)6-7/h7-8H,1-6H2,(H,14,15)
InChIKeySCZUBUHVBJHVEW-UHFFFAOYSA-N
XLogP1.85
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6,6,6-trifluorohexanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6,6,6-trifluorohexanoic acid (CID 113326611) is 2-(1,1-dioxothiolan-3-yl)-6,6,6-trifluorohexanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-6,6,6-trifluorohexanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-6,6,6-trifluorohexanoic acid is O=C(O)C(CCCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-6,6,6-trifluorohexanoic acid?
The InChIKey is SCZUBUHVBJHVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O4S/c11-10(12,13)4-1-2-8(9(14)15)7-3-5-18(16,17)6-7/h7-8H,1-6H2,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-6,6,6-trifluorohexanoic acid?
2-(1,1-dioxothiolan-3-yl)-6,6,6-trifluorohexanoic acid has a molecular weight of 288.29 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-6,6,6-trifluorohexanoic acid is sourced from PubChem (CID 113326611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).