4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-ethylsulfonyl-2,2-difluoroacetate

C16H22F2O4S — CID 123660277

IUPAC4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-ethylsulfonyl-2,2-difluoroacetate
SMILESCCS(=O)(=O)C(F)(F)C(=O)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H22F2O4S/c1-2-23(20,21)16(17,18)15(19)22-12-7-10-6-11(12)14-9-4-3-8(5-9)13(10)14/h8-14H,2-7H2,1H3
InChIKeyNRDBGEOKGDMCIS-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.63
Rot. Bonds4

About 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-ethylsulfonyl-2,2-difluoroacetate

4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-ethylsulfonyl-2,2-difluoroacetate (PubChem CID 123660277) has the molecular formula C16H22F2O4S and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-ethylsulfonyl-2,2-difluoroacetate.

Molecular Properties

Compound Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-ethylsulfonyl-2,2-difluoroacetate
PubChem CID123660277
Molecular FormulaC16H22F2O4S
Molecular Weight348.41 g/mol
Exact Mass348.12
IUPAC Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-ethylsulfonyl-2,2-difluoroacetate
SMILESCCS(=O)(=O)C(F)(F)C(=O)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H22F2O4S/c1-2-23(20,21)16(17,18)15(19)22-12-7-10-6-11(12)14-9-4-3-8(5-9)13(10)14/h8-14H,2-7H2,1H3
InChIKeyNRDBGEOKGDMCIS-UHFFFAOYSA-N
XLogP2.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760362
1,1-Difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid
CID 58091913
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
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
1,1,1,2-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
2-Fluoro-1-oxo-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propane-2-sulfinic acid
CID 124028189
1,1-Difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate
CID 140741729
1,1-difluoro-2-oxo-2-[[(3R)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]oxy]ethanesulfonic acid
CID 156096877

Frequently Asked Questions

What is the IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-ethylsulfonyl-2,2-difluoroacetate?
The IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-ethylsulfonyl-2,2-difluoroacetate (CID 123660277) is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-ethylsulfonyl-2,2-difluoroacetate.
What is the SMILES notation for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-ethylsulfonyl-2,2-difluoroacetate?
The canonical SMILES for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-ethylsulfonyl-2,2-difluoroacetate is CCS(=O)(=O)C(F)(F)C(=O)OC1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-ethylsulfonyl-2,2-difluoroacetate?
The InChIKey is NRDBGEOKGDMCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O4S/c1-2-23(20,21)16(17,18)15(19)22-12-7-10-6-11(12)14-9-4-3-8(5-9)13(10)14/h8-14H,2-7H2,1H3.
What are the key properties of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-ethylsulfonyl-2,2-difluoroacetate?
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-ethylsulfonyl-2,2-difluoroacetate has a molecular weight of 348.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-ethylsulfonyl-2,2-difluoroacetate is sourced from PubChem (CID 123660277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).