8,8-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol

C14H13F5O3S — CID 171957234

IUPAC8,8-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(Cc1c(F)c(F)c(F)c(F)c1F)C2
InChIInChI=1S/C14H13F5O3S/c15-9-8(10(16)12(18)13(19)11(9)17)5-14(20)3-6-1-2-7(4-14)23(6,21)22/h6-7,20H,1-5H2
InChIKeyARKQBXJNLFLMAT-UHFFFAOYSA-N
MW356.31 g/mol
LogP2.40
Rot. Bonds2

About 8,8-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol

8,8-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171957234) has the molecular formula C14H13F5O3S and a molecular weight of 356.31 g/mol. Its IUPAC name is 8,8-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8,8-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171957234
Molecular FormulaC14H13F5O3S
Molecular Weight356.31 g/mol
Exact Mass356.05
IUPAC Name8,8-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(Cc1c(F)c(F)c(F)c(F)c1F)C2
InChIInChI=1S/C14H13F5O3S/c15-9-8(10(16)12(18)13(19)11(9)17)5-14(20)3-6-1-2-7(4-14)23(6,21)22/h6-7,20H,1-5H2
InChIKeyARKQBXJNLFLMAT-UHFFFAOYSA-N
XLogP2.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 52.40
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'}

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Frequently Asked Questions

What is the IUPAC name of 8,8-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8,8-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171957234) is 8,8-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8,8-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8,8-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol is O=S1(=O)C2CCC1CC(O)(Cc1c(F)c(F)c(F)c(F)c1F)C2.
What is the InChIKey of 8,8-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is ARKQBXJNLFLMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5O3S/c15-9-8(10(16)12(18)13(19)11(9)17)5-14(20)3-6-1-2-7(4-14)23(6,21)22/h6-7,20H,1-5H2.
What are the key properties of 8,8-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol?
8,8-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 356.31 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171957234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).