3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid

C11H10FNO4S — CID 68895932

IUPAC3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(=C(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C11H10FNO4S/c12-10(8-6-13(7-8)11(14)15)18(16,17)9-4-2-1-3-5-9/h1-5H,6-7H2,(H,14,15)
InChIKeyYTEGNGXELYBGQR-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.63
Rot. Bonds2

About 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid

3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid (PubChem CID 68895932) has the molecular formula C11H10FNO4S and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid
PubChem CID68895932
Molecular FormulaC11H10FNO4S
Molecular Weight271.27 g/mol
Exact Mass271.03
IUPAC Name3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(=C(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C11H10FNO4S/c12-10(8-6-13(7-8)11(14)15)18(16,17)9-4-2-1-3-5-9/h1-5H,6-7H2,(H,14,15)
InChIKeyYTEGNGXELYBGQR-UHFFFAOYSA-N
XLogP1.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid?
The IUPAC name of 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid (CID 68895932) is 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid is O=C(O)N1CC(=C(F)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid?
The InChIKey is YTEGNGXELYBGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO4S/c12-10(8-6-13(7-8)11(14)15)18(16,17)9-4-2-1-3-5-9/h1-5H,6-7H2,(H,14,15).
What are the key properties of 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid?
3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid has a molecular weight of 271.27 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid is sourced from PubChem (CID 68895932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).