1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate

C14H17F2O5S- — CID 59660401

IUPAC1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate
SMILESO=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C14H18F2O5S/c15-14(16,22(18,19)20)13(17)21-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12H,1-5H2,(H,18,19,20)/p-1
InChIKeyKURFYQDBVXVAOS-UHFFFAOYSA-M
MW335.35 g/mol
LogP1.74
Rot. Bonds3

About 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate

1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate (PubChem CID 59660401) has the molecular formula C14H17F2O5S- and a molecular weight of 335.35 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate
PubChem CID59660401
Molecular FormulaC14H17F2O5S-
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Name1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate
SMILESO=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C14H18F2O5S/c15-14(16,22(18,19)20)13(17)21-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12H,1-5H2,(H,18,19,20)/p-1
InChIKeyKURFYQDBVXVAOS-UHFFFAOYSA-M
XLogP1.74
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate with MolForge

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Related Compounds

4-Tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760362
4-Tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760363
8-Tricyclo[5.2.1.02,6]decanyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760549
8-Tricyclo[5.2.1.02,6]decanyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760550
1,1-Difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid
CID 58091913
1,1,3,3,3-Pentafluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxypropane-1-sulfonic acid
CID 58091930
1,1-Difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonate
CID 58122706
1,1-Difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid
CID 58122707
4-Tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate
CID 58225942
2-(5-Acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 58445670
2-[5-(2,2-Dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate
CID 58445753
4-Tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 58881594

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate (CID 59660401) is 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate is O=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate?
The InChIKey is KURFYQDBVXVAOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18F2O5S/c15-14(16,22(18,19)20)13(17)21-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12H,1-5H2,(H,18,19,20)/p-1.
What are the key properties of 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate?
1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate has a molecular weight of 335.35 g/mol, XLogP of 1.74, 3 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-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate is sourced from PubChem (CID 59660401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).