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

C11H10FNO4S — CID 67017198

IUPAC2-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid
SMILESO=C(O)N1CCC1=C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H10FNO4S/c12-10(9-6-7-13(9)11(14)15)18(16,17)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)
InChIKeyHMDYFFBMMLTHMU-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.98
Rot. Bonds2

About 2-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid

2-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid (PubChem CID 67017198) has the molecular formula C11H10FNO4S and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid
PubChem CID67017198
Molecular FormulaC11H10FNO4S
Molecular Weight271.27 g/mol
Exact Mass271.03
IUPAC Name2-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid
SMILESO=C(O)N1CCC1=C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H10FNO4S/c12-10(9-6-7-13(9)11(14)15)18(16,17)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)
InChIKeyHMDYFFBMMLTHMU-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[Fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid
CID 66912269
3-[(4-Fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid
CID 66912372
3-[(2,4-Difluorophenyl)sulfinylmethyl]azetidine-1-carboxylic acid
CID 66912532
(2Z)-2-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid
CID 67017197
3-[Benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid
CID 68895932
3-(4-Fluorophenyl)sulfanylazetidine-1-carboxylic acid
CID 117839764
(2,4-Difluorophenyl)sulfonylmethyl azetidine-1-carboxylate
CID 143047730
[Difluoro-(4-fluorophenyl)sulfonylmethyl] azetidine-1-carboxylate
CID 154511892
3-[(E)-2-(benzenesulfonyl)ethenyl]azetidine-1-carboxylic acid
CID 156171133
3-[2-(Benzenesulfonyl)ethenyl]azetidine-1-carboxylic acid
CID 173928443

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid?
The IUPAC name of 2-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid (CID 67017198) is 2-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid.
What is the SMILES notation for 2-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid?
The canonical SMILES for 2-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid is O=C(O)N1CCC1=C(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid?
The InChIKey is HMDYFFBMMLTHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO4S/c12-10(9-6-7-13(9)11(14)15)18(16,17)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15).
What are the key properties of 2-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid?
2-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid has a molecular weight of 271.27 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid is sourced from PubChem (CID 67017198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).