9,9-dioxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C14H13F5O3S — CID 171963923

IUPAC9,9-dioxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1(=O)C2CCCC1CC(O)(c1c(F)c(F)c(F)c(F)c1F)C2
InChIInChI=1S/C14H13F5O3S/c15-9-8(10(16)12(18)13(19)11(9)17)14(20)4-6-2-1-3-7(5-14)23(6,21)22/h6-7,20H,1-5H2
InChIKeyRTBQGAMKCFFTKA-UHFFFAOYSA-N
MW356.31 g/mol
LogP2.70
Rot. Bonds1

About 9,9-dioxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol

9,9-dioxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171963923) has the molecular formula C14H13F5O3S and a molecular weight of 356.31 g/mol. Its IUPAC name is 9,9-dioxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9,9-dioxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171963923
Molecular FormulaC14H13F5O3S
Molecular Weight356.31 g/mol
Exact Mass356.05
IUPAC Name9,9-dioxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1(=O)C2CCCC1CC(O)(c1c(F)c(F)c(F)c(F)c1F)C2
InChIInChI=1S/C14H13F5O3S/c15-9-8(10(16)12(18)13(19)11(9)17)14(20)4-6-2-1-3-7(5-14)23(6,21)22/h6-7,20H,1-5H2
InChIKeyRTBQGAMKCFFTKA-UHFFFAOYSA-N
XLogP2.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 9,9-dioxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9,9-dioxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9,9-dioxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171963923) is 9,9-dioxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9,9-dioxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9,9-dioxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol is O=S1(=O)C2CCCC1CC(O)(c1c(F)c(F)c(F)c(F)c1F)C2.
What is the InChIKey of 9,9-dioxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is RTBQGAMKCFFTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5O3S/c15-9-8(10(16)12(18)13(19)11(9)17)14(20)4-6-2-1-3-7(5-14)23(6,21)22/h6-7,20H,1-5H2.
What are the key properties of 9,9-dioxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
9,9-dioxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 356.31 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dioxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171963923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).