8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid

C9H15F3N2O4S — CID 175710986

IUPAC8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1C2CCC1CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C7H14N2O2S.C2HF3O2/c1-12(10,11)9-6-2-3-7(9)5-8-4-6;3-2(4,5)1(6)7/h6-8H,2-5H2,1H3;(H,6,7)
InChIKeyCIQHWOYGLADYCC-UHFFFAOYSA-N
MW304.29 g/mol
LogP0.02
Rot. Bonds1

About 8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid

8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid (PubChem CID 175710986) has the molecular formula C9H15F3N2O4S and a molecular weight of 304.29 g/mol. Its IUPAC name is 8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
PubChem CID175710986
Molecular FormulaC9H15F3N2O4S
Molecular Weight304.29 g/mol
Exact Mass304.07
IUPAC Name8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1C2CCC1CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C7H14N2O2S.C2HF3O2/c1-12(10,11)9-6-2-3-7(9)5-8-4-6;3-2(4,5)1(6)7/h6-8H,2-5H2,1H3;(H,6,7)
InChIKeyCIQHWOYGLADYCC-UHFFFAOYSA-N
XLogP0.02
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid (CID 175710986) is 8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1C2CCC1CNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
The InChIKey is CIQHWOYGLADYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S.C2HF3O2/c1-12(10,11)9-6-2-3-7(9)5-8-4-6;3-2(4,5)1(6)7/h6-8H,2-5H2,1H3;(H,6,7).
What are the key properties of 8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid has a molecular weight of 304.29 g/mol, XLogP of 0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175710986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).