3-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoropropane-1-sulfonic acid

C10H16F2O3S — CID 129061676

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CC1CC2CCC1C2
InChIInChI=1S/C10H16F2O3S/c11-10(12,6-16(13,14)15)5-9-4-7-1-2-8(9)3-7/h7-9H,1-6H2,(H,13,14,15)
InChIKeyOQQXIZWCLPAICS-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.34
Rot. Bonds4

About 3-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoropropane-1-sulfonic acid

3-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoropropane-1-sulfonic acid (PubChem CID 129061676) has the molecular formula C10H16F2O3S and a molecular weight of 254.30 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoropropane-1-sulfonic acid
PubChem CID129061676
Molecular FormulaC10H16F2O3S
Molecular Weight254.30 g/mol
Exact Mass254.08
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CC1CC2CCC1C2
InChIInChI=1S/C10H16F2O3S/c11-10(12,6-16(13,14)15)5-9-4-7-1-2-8(9)3-7/h7-9H,1-6H2,(H,13,14,15)
InChIKeyOQQXIZWCLPAICS-UHFFFAOYSA-N
XLogP2.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58100594
2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol
CID 88533788
1-(2-bicyclo[2.2.1]heptanyl)-2,3-dimethylbutan-2-ol
CID 79558507
1,1-bis(2-bicyclo[2.2.1]heptanyl)ethane-1,2-disulfonic acid
CID 89439705
2-(2-bicyclo[2.2.1]heptanyl)-N-(trifluoromethylsulfonyl)acetamide
CID 155621422
(1R,2S,4R)-2-(iodomethyl)bicyclo[2.2.1]heptane
CID 98085317
(2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-methylpropanal
CID 124526830
1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
CID 103311521
2-(2-bicyclo[2.2.1]heptanylmethyl)-2-ethylbutan-1-ol
CID 79549926
1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid
CID 123733478
2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbutan-1-ol
CID 79550101
2-(2-bicyclo[2.2.2]octanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 59709606

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoropropane-1-sulfonic acid?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoropropane-1-sulfonic acid (CID 129061676) is 3-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoropropane-1-sulfonic acid is O=S(=O)(O)CC(F)(F)CC1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoropropane-1-sulfonic acid?
The InChIKey is OQQXIZWCLPAICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O3S/c11-10(12,6-16(13,14)15)5-9-4-7-1-2-8(9)3-7/h7-9H,1-6H2,(H,13,14,15).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoropropane-1-sulfonic acid?
3-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoropropane-1-sulfonic acid has a molecular weight of 254.30 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 129061676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).