3-(propan-2-ylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid

C9H16F3NO4S — CID 156538131

IUPAC3-(propan-2-ylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid
SMILESCC(C)S(=O)(=O)CC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H15NO2S.C2HF3O2/c1-6(2)11(9,10)5-7-3-8-4-7;3-2(4,5)1(6)7/h6-8H,3-5H2,1-2H3;(H,6,7)
InChIKeyHBFGPEOBZZKIMO-UHFFFAOYSA-N
MW291.29 g/mol
LogP0.66
Rot. Bonds3

About 3-(propan-2-ylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid

3-(propan-2-ylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid (PubChem CID 156538131) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 3-(propan-2-ylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(propan-2-ylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid
PubChem CID156538131
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Name3-(propan-2-ylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid
SMILESCC(C)S(=O)(=O)CC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H15NO2S.C2HF3O2/c1-6(2)11(9,10)5-7-3-8-4-7;3-2(4,5)1(6)7/h6-8H,3-5H2,1-2H3;(H,6,7)
InChIKeyHBFGPEOBZZKIMO-UHFFFAOYSA-N
XLogP0.66
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(propan-2-ylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid (CID 156538131) is 3-(propan-2-ylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(propan-2-ylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(propan-2-ylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid is CC(C)S(=O)(=O)CC1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(propan-2-ylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid?
The InChIKey is HBFGPEOBZZKIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S.C2HF3O2/c1-6(2)11(9,10)5-7-3-8-4-7;3-2(4,5)1(6)7/h6-8H,3-5H2,1-2H3;(H,6,7).
What are the key properties of 3-(propan-2-ylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid?
3-(propan-2-ylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid has a molecular weight of 291.29 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 156538131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).