2-(azetidin-3-yl)ethanesulfonyl fluoride;2,2,2-trifluoroacetic acid

C7H11F4NO4S — CID 154578208

IUPAC2-(azetidin-3-yl)ethanesulfonyl fluoride;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(F)CCC1CNC1
InChIInChI=1S/C5H10FNO2S.C2HF3O2/c6-10(8,9)2-1-5-3-7-4-5;3-2(4,5)1(6)7/h5,7H,1-4H2;(H,6,7)
InChIKeyPJHUROSPMMCZLG-UHFFFAOYSA-N
MW281.23 g/mol
LogP0.53
Rot. Bonds3

About 2-(azetidin-3-yl)ethanesulfonyl fluoride;2,2,2-trifluoroacetic acid

2-(azetidin-3-yl)ethanesulfonyl fluoride;2,2,2-trifluoroacetic acid (PubChem CID 154578208) has the molecular formula C7H11F4NO4S and a molecular weight of 281.23 g/mol. Its IUPAC name is 2-(azetidin-3-yl)ethanesulfonyl fluoride;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(azetidin-3-yl)ethanesulfonyl fluoride;2,2,2-trifluoroacetic acid
PubChem CID154578208
Molecular FormulaC7H11F4NO4S
Molecular Weight281.23 g/mol
Exact Mass281.03
IUPAC Name2-(azetidin-3-yl)ethanesulfonyl fluoride;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(F)CCC1CNC1
InChIInChI=1S/C5H10FNO2S.C2HF3O2/c6-10(8,9)2-1-5-3-7-4-5;3-2(4,5)1(6)7/h5,7H,1-4H2;(H,6,7)
InChIKeyPJHUROSPMMCZLG-UHFFFAOYSA-N
XLogP0.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)ethanesulfonyl fluoride;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(azetidin-3-yl)ethanesulfonyl fluoride;2,2,2-trifluoroacetic acid (CID 154578208) is 2-(azetidin-3-yl)ethanesulfonyl fluoride;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(azetidin-3-yl)ethanesulfonyl fluoride;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(azetidin-3-yl)ethanesulfonyl fluoride;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(F)CCC1CNC1.
What is the InChIKey of 2-(azetidin-3-yl)ethanesulfonyl fluoride;2,2,2-trifluoroacetic acid?
The InChIKey is PJHUROSPMMCZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10FNO2S.C2HF3O2/c6-10(8,9)2-1-5-3-7-4-5;3-2(4,5)1(6)7/h5,7H,1-4H2;(H,6,7).
What are the key properties of 2-(azetidin-3-yl)ethanesulfonyl fluoride;2,2,2-trifluoroacetic acid?
2-(azetidin-3-yl)ethanesulfonyl fluoride;2,2,2-trifluoroacetic acid has a molecular weight of 281.23 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)ethanesulfonyl fluoride;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154578208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).