3-(4,4,4-trifluorobutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

C12H18F3NO4S — CID 83047770

IUPAC3-(4,4,4-trifluorobutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H18F3NO4S/c13-12(14,15)4-1-5-21(19,20)16-10-8-3-2-7(6-8)9(10)11(17)18/h7-10,16H,1-6H2,(H,17,18)
InChIKeyJCXMRESHUNNEQJ-UHFFFAOYSA-N
MW329.34 g/mol
LogP1.75
Rot. Bonds6

About 3-(4,4,4-trifluorobutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

3-(4,4,4-trifluorobutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 83047770) has the molecular formula C12H18F3NO4S and a molecular weight of 329.34 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID83047770
Molecular FormulaC12H18F3NO4S
Molecular Weight329.34 g/mol
Exact Mass329.09
IUPAC Name3-(4,4,4-trifluorobutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H18F3NO4S/c13-12(14,15)4-1-5-21(19,20)16-10-8-3-2-7(6-8)9(10)11(17)18/h7-10,16H,1-6H2,(H,17,18)
InChIKeyJCXMRESHUNNEQJ-UHFFFAOYSA-N
XLogP1.75
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(4,4,4-trifluorobutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 83047770) is 3-(4,4,4-trifluorobutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(4,4,4-trifluorobutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(4,4,4-trifluorobutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(C2)C1NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-(4,4,4-trifluorobutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is JCXMRESHUNNEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4S/c13-12(14,15)4-1-5-21(19,20)16-10-8-3-2-7(6-8)9(10)11(17)18/h7-10,16H,1-6H2,(H,17,18).
What are the key properties of 3-(4,4,4-trifluorobutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(4,4,4-trifluorobutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 329.34 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 83047770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).