1,1-dioxo-3-[3-(trifluoromethyl)phenyl]thiolan-3-ol

C11H11F3O3S — CID 63162517

IUPAC1,1-dioxo-3-[3-(trifluoromethyl)phenyl]thiolan-3-ol
SMILESO=S1(=O)CCC(O)(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C11H11F3O3S/c12-11(13,14)9-3-1-2-8(6-9)10(15)4-5-18(16,17)7-10/h1-3,6,15H,4-5,7H2
InChIKeyAGCPEVSGBXPKNJ-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.71
Rot. Bonds1

About 1,1-dioxo-3-[3-(trifluoromethyl)phenyl]thiolan-3-ol

1,1-dioxo-3-[3-(trifluoromethyl)phenyl]thiolan-3-ol (PubChem CID 63162517) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is 1,1-dioxo-3-[3-(trifluoromethyl)phenyl]thiolan-3-ol.

Molecular Properties

Compound Name1,1-dioxo-3-[3-(trifluoromethyl)phenyl]thiolan-3-ol
PubChem CID63162517
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Name1,1-dioxo-3-[3-(trifluoromethyl)phenyl]thiolan-3-ol
SMILESO=S1(=O)CCC(O)(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C11H11F3O3S/c12-11(13,14)9-3-1-2-8(6-9)10(15)4-5-18(16,17)7-10/h1-3,6,15H,4-5,7H2
InChIKeyAGCPEVSGBXPKNJ-UHFFFAOYSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-[3-(trifluoromethyl)phenyl]thiolan-3-ol?
The IUPAC name of 1,1-dioxo-3-[3-(trifluoromethyl)phenyl]thiolan-3-ol (CID 63162517) is 1,1-dioxo-3-[3-(trifluoromethyl)phenyl]thiolan-3-ol.
What is the SMILES notation for 1,1-dioxo-3-[3-(trifluoromethyl)phenyl]thiolan-3-ol?
The canonical SMILES for 1,1-dioxo-3-[3-(trifluoromethyl)phenyl]thiolan-3-ol is O=S1(=O)CCC(O)(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1,1-dioxo-3-[3-(trifluoromethyl)phenyl]thiolan-3-ol?
The InChIKey is AGCPEVSGBXPKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c12-11(13,14)9-3-1-2-8(6-9)10(15)4-5-18(16,17)7-10/h1-3,6,15H,4-5,7H2.
What are the key properties of 1,1-dioxo-3-[3-(trifluoromethyl)phenyl]thiolan-3-ol?
1,1-dioxo-3-[3-(trifluoromethyl)phenyl]thiolan-3-ol has a molecular weight of 280.27 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-[3-(trifluoromethyl)phenyl]thiolan-3-ol is sourced from PubChem (CID 63162517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).