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

C13H17F2O5S- — CID 58021610

IUPAC1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonate
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)/p-1
InChIKeyGPWCURGBCWYFPG-UHFFFAOYSA-M
MW323.34 g/mol
LogP1.74
Rot. Bonds4

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

1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonate (PubChem CID 58021610) has the molecular formula C13H17F2O5S- and a molecular weight of 323.34 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonate
PubChem CID58021610
Molecular FormulaC13H17F2O5S-
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Name1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonate
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)/p-1
InChIKeyGPWCURGBCWYFPG-UHFFFAOYSA-M
XLogP1.74
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
1,1-Difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonic acid
CID 58021611
3-[2-(2-Bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonate
CID 58422477
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-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxy]-2-oxoethanesulfonic acid
CID 87141566
1,1-Difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethanesulfonic acid
CID 87141584
1,1,3,3,3-Pentafluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonic acid
CID 88902051
1,1-Difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)ethanesulfonic acid
CID 88902263
2-[2-Ethyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88975224

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonate (CID 58021610) is 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonate 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)ethanesulfonate?
The InChIKey is GPWCURGBCWYFPG-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonate?
1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonate has a molecular weight of 323.34 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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)ethanesulfonate is sourced from PubChem (CID 58021610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).