3-(2-bicyclo[2.2.0]hexanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C9H10F6O3S — CID 123679712

IUPAC3-(2-bicyclo[2.2.0]hexanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C1CC2CCC21
InChIInChI=1S/C9H10F6O3S/c10-7(11,6-3-4-1-2-5(4)6)8(12,13)9(14,15)19(16,17)18/h4-6H,1-3H2,(H,16,17,18)
InChIKeyZRFIHQZVLHTYLS-UHFFFAOYSA-N
MW312.23 g/mol
LogP2.78
Rot. Bonds4

About 3-(2-bicyclo[2.2.0]hexanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-(2-bicyclo[2.2.0]hexanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 123679712) has the molecular formula C9H10F6O3S and a molecular weight of 312.23 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.0]hexanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.0]hexanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID123679712
Molecular FormulaC9H10F6O3S
Molecular Weight312.23 g/mol
Exact Mass312.03
IUPAC Name3-(2-bicyclo[2.2.0]hexanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C1CC2CCC21
InChIInChI=1S/C9H10F6O3S/c10-7(11,6-3-4-1-2-5(4)6)8(12,13)9(14,15)19(16,17)18/h4-6H,1-3H2,(H,16,17,18)
InChIKeyZRFIHQZVLHTYLS-UHFFFAOYSA-N
XLogP2.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7,7,8,8-Tetrafluorobicyclo[4.2.0]octane-1-sulfonic acid
CID 17795847
2-Cyclohexyl-1,1,2,2-tetrafluoroethanesulfonic acid
CID 23082562
1-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)cyclohexane-1-sulfonic acid
CID 53860950
5-Cyclohexyl-1,1,2,2,3,3-hexafluoropentane-1-sulfonic acid
CID 58961852
2-(Cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 88902019
3-Cyclohexyl-1,1,2,2-tetrafluoropropane-1-sulfonic acid
CID 129070066
2-(2-Bicyclo[2.2.0]hexanyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 145646591
2-Bicyclo[2.2.0]hexanyl(difluoro)methanesulfinic acid
CID 162601259

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.0]hexanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-(2-bicyclo[2.2.0]hexanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 123679712) is 3-(2-bicyclo[2.2.0]hexanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(2-bicyclo[2.2.0]hexanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(2-bicyclo[2.2.0]hexanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C1CC2CCC21.
What is the InChIKey of 3-(2-bicyclo[2.2.0]hexanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is ZRFIHQZVLHTYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6O3S/c10-7(11,6-3-4-1-2-5(4)6)8(12,13)9(14,15)19(16,17)18/h4-6H,1-3H2,(H,16,17,18).
What are the key properties of 3-(2-bicyclo[2.2.0]hexanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-(2-bicyclo[2.2.0]hexanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 312.23 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.0]hexanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 123679712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).