difluoro-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid

C8H12F2O4S — CID 87588646

IUPACdifluoro-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C1CC2CC1CC2O
InChIInChI=1S/C8H12F2O4S/c9-8(10,15(12,13)14)6-2-5-1-4(6)3-7(5)11/h4-7,11H,1-3H2,(H,12,13,14)
InChIKeyAQKQQJFFDCVRRM-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.87
Rot. Bonds2

About difluoro-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid

difluoro-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid (PubChem CID 87588646) has the molecular formula C8H12F2O4S and a molecular weight of 242.24 g/mol. Its IUPAC name is difluoro-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid.

Molecular Properties

Compound Namedifluoro-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid
PubChem CID87588646
Molecular FormulaC8H12F2O4S
Molecular Weight242.24 g/mol
Exact Mass242.04
IUPAC Namedifluoro-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C1CC2CC1CC2O
InChIInChI=1S/C8H12F2O4S/c9-8(10,15(12,13)14)6-2-5-1-4(6)3-7(5)11/h4-7,11H,1-3H2,(H,12,13,14)
InChIKeyAQKQQJFFDCVRRM-UHFFFAOYSA-N
XLogP0.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[5-[1,1,2,2-Tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 58021708
5-[1,1,2,2-Tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-ol
CID 58021743
1,1,2,2-Tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid
CID 58445653
1,1,2,2-Tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
CID 58445677
1,1,1,3,3,3-Hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonate
CID 58445710
1,1,1,3,3,3-Hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonic acid
CID 58445711
1,1,2,2-Tetrafluoro-2-(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
CID 58445775
1,1,2,2-Tetrafluoro-2-(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 58445776
1,1,2,2-Tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
CID 58445779
1,1,2,2-Tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 58445780
1,1,2,2-Tetrafluoro-2-(5-hexylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 87402373
1,1,2,2-Tetrafluoro-2-(5-propan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 87402540

Frequently Asked Questions

What is the IUPAC name of difluoro-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The IUPAC name of difluoro-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid (CID 87588646) is difluoro-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid.
What is the SMILES notation for difluoro-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The canonical SMILES for difluoro-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid is O=S(=O)(O)C(F)(F)C1CC2CC1CC2O.
What is the InChIKey of difluoro-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The InChIKey is AQKQQJFFDCVRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O4S/c9-8(10,15(12,13)14)6-2-5-1-4(6)3-7(5)11/h4-7,11H,1-3H2,(H,12,13,14).
What are the key properties of difluoro-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
difluoro-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid has a molecular weight of 242.24 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid is sourced from PubChem (CID 87588646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).