7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol

C8H12F2O3S — CID 115035491

IUPAC7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol
SMILESO=S1(=O)CC2CC(F)(F)CC(C1)C2O
InChIInChI=1S/C8H12F2O3S/c9-8(10)1-5-3-14(12,13)4-6(2-8)7(5)11/h5-7,11H,1-4H2
InChIKeyBLEZBFIAJNBKTL-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.44
Rot. Bonds

About 7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol

7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol (PubChem CID 115035491) has the molecular formula C8H12F2O3S and a molecular weight of 226.24 g/mol. Its IUPAC name is 7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol
PubChem CID115035491
Molecular FormulaC8H12F2O3S
Molecular Weight226.24 g/mol
Exact Mass226.05
IUPAC Name7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol
SMILESO=S1(=O)CC2CC(F)(F)CC(C1)C2O
InChIInChI=1S/C8H12F2O3S/c9-8(10)1-5-3-14(12,13)4-6(2-8)7(5)11/h5-7,11H,1-4H2
InChIKeyBLEZBFIAJNBKTL-UHFFFAOYSA-N
XLogP0.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105082592
4-Ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105101776
3-(1,1-Dioxothian-3-yl)-2,2-difluoropropan-1-ol
CID 105485476
1-(1,1-Dioxothian-3-yl)-1,1-difluoropropan-2-ol
CID 105485480
3-Methylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]propan-1-ol
CID 114983840
7,7-Difluoro-3-thiabicyclo[3.3.1]nonan-9-ol
CID 115019816
7-Fluoro-7-methyl-3,3-dioxo-3lambda6-thiabicyclo[3.3.1]nonan-9-ol
CID 115033318
(7,7-Difluoro-3,3-dioxo-3lambda6-thiabicyclo[3.3.1]nonan-9-yl)methanol
CID 115043653
3,3-Dioxo-3lambda6-thiabicyclo[3.3.1]nonan-9-ol
CID 115018281
7-Methyl-3,3-dioxo-3lambda6-thiabicyclo[3.3.1]nonan-9-ol
CID 115023658
3,3-Dioxo-3lambda6-thiabicyclo[3.3.1]nonane-7,9-diol
CID 115024694
7,7-Dimethyl-3,3-dioxo-3lambda6-thiabicyclo[3.3.1]nonan-9-ol
CID 115030940

Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of 7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol (CID 115035491) is 7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for 7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for 7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol is O=S1(=O)CC2CC(F)(F)CC(C1)C2O.
What is the InChIKey of 7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol?
The InChIKey is BLEZBFIAJNBKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O3S/c9-8(10)1-5-3-14(12,13)4-6(2-8)7(5)11/h5-7,11H,1-4H2.
What are the key properties of 7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol?
7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol has a molecular weight of 226.24 g/mol, XLogP of 0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 115035491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).