3-[(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid

C11H12FNO4S — CID 66912372

IUPAC3-[(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(CS(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C11H12FNO4S/c12-9-1-3-10(4-2-9)18(16,17)7-8-5-13(6-8)11(14)15/h1-4,8H,5-7H2,(H,14,15)
InChIKeyQSWAKJDGBZFHME-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.21
Rot. Bonds3

About 3-[(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid

3-[(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid (PubChem CID 66912372) has the molecular formula C11H12FNO4S and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid
PubChem CID66912372
Molecular FormulaC11H12FNO4S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name3-[(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(CS(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C11H12FNO4S/c12-9-1-3-10(4-2-9)18(16,17)7-8-5-13(6-8)11(14)15/h1-4,8H,5-7H2,(H,14,15)
InChIKeyQSWAKJDGBZFHME-UHFFFAOYSA-N
XLogP1.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid (CID 66912372) is 3-[(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid is O=C(O)N1CC(CS(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 3-[(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid?
The InChIKey is QSWAKJDGBZFHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c12-9-1-3-10(4-2-9)18(16,17)7-8-5-13(6-8)11(14)15/h1-4,8H,5-7H2,(H,14,15).
What are the key properties of 3-[(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid?
3-[(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid has a molecular weight of 273.28 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 66912372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).