1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonic acid

C13H18F2O5S — CID 58021611

IUPAC1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonic acid
SMILESO=C(OCC1CC2CC1C1CCCC21)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H18F2O5S/c14-13(15,21(17,18)19)12(16)20-6-8-4-7-5-11(8)10-3-1-2-9(7)10/h7-11H,1-6H2,(H,17,18,19)
InChIKeyGPWCURGBCWYFPG-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.08
Rot. Bonds4

About 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonic acid

1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonic acid (PubChem CID 58021611) has the molecular formula C13H18F2O5S and a molecular weight of 324.35 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonic acid
PubChem CID58021611
Molecular FormulaC13H18F2O5S
Molecular Weight324.35 g/mol
Exact Mass324.08
IUPAC Name1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonic acid
SMILESO=C(OCC1CC2CC1C1CCCC21)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H18F2O5S/c14-13(15,21(17,18)19)12(16)20-6-8-4-7-5-11(8)10-3-1-2-9(7)10/h7-11H,1-6H2,(H,17,18,19)
InChIKeyGPWCURGBCWYFPG-UHFFFAOYSA-N
XLogP2.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57679511
4-Tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57679512
4-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 57793648
2-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid
CID 57872249
2-[2-(2-Bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid
CID 57872256
1,1-Difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonate
CID 58021610
3-[2-(2-Bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
CID 58422478
2-(2-Bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59001916
1,1-Difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethoxy)ethanesulfonic acid
CID 59409345
2-(2-Bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate
CID 59660381
1,1-Difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonic acid
CID 59660402
1,1-Difluoro-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxy]-2-oxoethanesulfonic acid
CID 87141566

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonic acid (CID 58021611) is 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonic acid is O=C(OCC1CC2CC1C1CCCC21)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonic acid?
The InChIKey is GPWCURGBCWYFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O5S/c14-13(15,21(17,18)19)12(16)20-6-8-4-7-5-11(8)10-3-1-2-9(7)10/h7-11H,1-6H2,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonic acid?
1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonic acid has a molecular weight of 324.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonic acid is sourced from PubChem (CID 58021611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).