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

C14H18F2O4S — CID 123471266

IUPAC1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfinic acid
SMILESO=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)O
InChIInChI=1S/C14H18F2O4S/c15-14(16,21(18)19)13(17)20-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12H,1-5H2,(H,18,19)
InChIKeyVONJHAFXUGXEOD-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.41
Rot. Bonds3

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

1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfinic acid (PubChem CID 123471266) has the molecular formula C14H18F2O4S and a molecular weight of 320.36 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfinic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfinic acid
PubChem CID123471266
Molecular FormulaC14H18F2O4S
Molecular Weight320.36 g/mol
Exact Mass320.09
IUPAC Name1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfinic acid
SMILESO=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)O
InChIInChI=1S/C14H18F2O4S/c15-14(16,21(18)19)13(17)20-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12H,1-5H2,(H,18,19)
InChIKeyVONJHAFXUGXEOD-UHFFFAOYSA-N
XLogP2.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfinic acid 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-tetrafluoroethanesulfonic acid
CID 58445671
4-Tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 58881594
4-Tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 58881595

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)ethanesulfinic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfinic acid (CID 123471266) is 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfinic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfinic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfinic acid is O=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfinic acid?
The InChIKey is VONJHAFXUGXEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O4S/c15-14(16,21(18)19)13(17)20-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12H,1-5H2,(H,18,19).
What are the key properties of 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfinic acid?
1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfinic acid has a molecular weight of 320.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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)ethanesulfinic acid is sourced from PubChem (CID 123471266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).