3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate

C15H22F5NO6S2 — CID 170265418

IUPAC3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
SMILESO=C(OCCCC1CC2CCCC(C1)C2)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H22F5NO6S2/c16-14(17,28(23,24)21-29(25,26)15(18,19)20)13(22)27-6-2-5-12-8-10-3-1-4-11(7-10)9-12/h10-12,21H,1-9H2
InChIKeyVBPSNWGPJBGFFF-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.89
Rot. Bonds8

About 3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate

3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate (PubChem CID 170265418) has the molecular formula C15H22F5NO6S2 and a molecular weight of 471.47 g/mol. Its IUPAC name is 3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate.

Molecular Properties

Compound Name3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
PubChem CID170265418
Molecular FormulaC15H22F5NO6S2
Molecular Weight471.47 g/mol
Exact Mass471.08
IUPAC Name3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
SMILESO=C(OCCCC1CC2CCCC(C1)C2)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H22F5NO6S2/c16-14(17,28(23,24)21-29(25,26)15(18,19)20)13(22)27-6-2-5-12-8-10-3-1-4-11(7-10)9-12/h10-12,21H,1-9H2
InChIKeyVBPSNWGPJBGFFF-UHFFFAOYSA-N
XLogP2.89
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-bicyclo[3.3.1]nonanyl)propoxycarbonyloxy]-1-fluoroethanesulfonic acid
CID 166862990
1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 122674663
3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid
CID 148605201
3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid
CID 129082398
(5,5,6-trifluoro-6-methylheptyl) 3-(3-bicyclo[3.3.1]nonanyl)propanoate
CID 146948820
N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-hydroxypropane-1-sulfonamide
CID 131979021
2-(trifluoromethylsulfanylamino)propyl 3-(3-bicyclo[3.3.1]nonanyl)propanoate
CID 129082408
4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide
CID 123438827
1,1-difluoro-2-oxo-2-[2-(10-oxo-9-oxabicyclo[3.3.2]decan-3-yl)ethoxy]ethanesulfonic acid
CID 155121040
2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 87664780
[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]phenyl] trifluoromethanesulfonate
CID 137414654
4,4,4-tricyclohexyl-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)butane-1-sulfonamide
CID 58100529

Frequently Asked Questions

What is the IUPAC name of 3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate?
The IUPAC name of 3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate (CID 170265418) is 3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate.
What is the SMILES notation for 3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate?
The canonical SMILES for 3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate is O=C(OCCCC1CC2CCCC(C1)C2)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate?
The InChIKey is VBPSNWGPJBGFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F5NO6S2/c16-14(17,28(23,24)21-29(25,26)15(18,19)20)13(22)27-6-2-5-12-8-10-3-1-4-11(7-10)9-12/h10-12,21H,1-9H2.
What are the key properties of 3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate?
3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate has a molecular weight of 471.47 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate is sourced from PubChem (CID 170265418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).