3-(ethylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid

C8H14F3NO4S — CID 156538329

IUPAC3-(ethylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)CC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H13NO2S.C2HF3O2/c1-2-10(8,9)5-6-3-7-4-6;3-2(4,5)1(6)7/h6-7H,2-5H2,1H3;(H,6,7)
InChIKeyFYEYNRLEDFFPQW-UHFFFAOYSA-N
MW277.26 g/mol
LogP0.27
Rot. Bonds3

About 3-(ethylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid

3-(ethylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid (PubChem CID 156538329) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is 3-(ethylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(ethylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid
PubChem CID156538329
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Name3-(ethylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)CC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H13NO2S.C2HF3O2/c1-2-10(8,9)5-6-3-7-4-6;3-2(4,5)1(6)7/h6-7H,2-5H2,1H3;(H,6,7)
InChIKeyFYEYNRLEDFFPQW-UHFFFAOYSA-N
XLogP0.27
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(ethylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid (CID 156538329) is 3-(ethylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(ethylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(ethylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid is CCS(=O)(=O)CC1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(ethylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid?
The InChIKey is FYEYNRLEDFFPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S.C2HF3O2/c1-2-10(8,9)5-6-3-7-4-6;3-2(4,5)1(6)7/h6-7H,2-5H2,1H3;(H,6,7).
What are the key properties of 3-(ethylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid?
3-(ethylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid has a molecular weight of 277.26 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 156538329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).