1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonate

C15H19F2O5S- — CID 58122706

IUPAC1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonate
SMILESCC1(OC(=O)C(F)(F)S(=O)(=O)[O-])CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C15H20F2O5S/c1-14(22-13(18)15(16,17)23(19,20)21)6-9-5-10(14)12-8-3-2-7(4-8)11(9)12/h7-12H,2-6H2,1H3,(H,19,20,21)/p-1
InChIKeyPNGULDAFHWDYMG-UHFFFAOYSA-M
MW349.38 g/mol
LogP2.13
Rot. Bonds3

About 1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonate

1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonate (PubChem CID 58122706) has the molecular formula C15H19F2O5S- and a molecular weight of 349.38 g/mol. Its IUPAC name is 1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonate
PubChem CID58122706
Molecular FormulaC15H19F2O5S-
Molecular Weight349.38 g/mol
Exact Mass349.09
IUPAC Name1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonate
SMILESCC1(OC(=O)C(F)(F)S(=O)(=O)[O-])CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C15H20F2O5S/c1-14(22-13(18)15(16,17)23(19,20)21)6-9-5-10(14)12-8-3-2-7(4-8)11(9)12/h7-12H,2-6H2,1H3,(H,19,20,21)/p-1
InChIKeyPNGULDAFHWDYMG-UHFFFAOYSA-M
XLogP2.13
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.13
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-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonate 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
1,1-Difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid
CID 58122707
1,1-Difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethoxy)ethanesulfonic acid
CID 59409345
1,1-Difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate
CID 59660401
1,1-Difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonic acid
CID 59660402
1,1-Difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethanesulfonic acid
CID 87141584
1,1,1,2-Tetrafluoro-3-oxo-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propane-2-sulfonic acid
CID 89040617
2,3,3,4,4,4-Hexafluoro-1-oxo-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)butane-2-sulfonic acid
CID 89040658
1,1-Difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfinic acid
CID 123471266
4-Tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-ethylsulfonyl-2,2-difluoroacetate
CID 123660277
2-Fluoro-1-oxo-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propane-2-sulfinic acid
CID 124028189

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonate (CID 58122706) is 1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonate is CC1(OC(=O)C(F)(F)S(=O)(=O)[O-])CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonate?
The InChIKey is PNGULDAFHWDYMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20F2O5S/c1-14(22-13(18)15(16,17)23(19,20)21)6-9-5-10(14)12-8-3-2-7(4-8)11(9)12/h7-12H,2-6H2,1H3,(H,19,20,21)/p-1.
What are the key properties of 1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonate?
1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonate has a molecular weight of 349.38 g/mol, XLogP of 2.13, 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-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonate is sourced from PubChem (CID 58122706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).