[difluoro-(4-fluorophenyl)sulfonylmethyl] azetidine-1-carboxylate

C11H10F3NO4S — CID 154511892

IUPAC[difluoro-(4-fluorophenyl)sulfonylmethyl] azetidine-1-carboxylate
SMILESO=C(OC(F)(F)S(=O)(=O)c1ccc(F)cc1)N1CCC1
InChIInChI=1S/C11H10F3NO4S/c12-8-2-4-9(5-3-8)20(17,18)11(13,14)19-10(16)15-6-1-7-15/h2-5H,1,6-7H2
InChIKeyNJVGSDHBFPKJAP-UHFFFAOYSA-N
MW309.26 g/mol
LogP1.99
Rot. Bonds3

About [difluoro-(4-fluorophenyl)sulfonylmethyl] azetidine-1-carboxylate

[difluoro-(4-fluorophenyl)sulfonylmethyl] azetidine-1-carboxylate (PubChem CID 154511892) has the molecular formula C11H10F3NO4S and a molecular weight of 309.26 g/mol. Its IUPAC name is [difluoro-(4-fluorophenyl)sulfonylmethyl] azetidine-1-carboxylate.

Molecular Properties

Compound Name[difluoro-(4-fluorophenyl)sulfonylmethyl] azetidine-1-carboxylate
PubChem CID154511892
Molecular FormulaC11H10F3NO4S
Molecular Weight309.26 g/mol
Exact Mass309.03
IUPAC Name[difluoro-(4-fluorophenyl)sulfonylmethyl] azetidine-1-carboxylate
SMILESO=C(OC(F)(F)S(=O)(=O)c1ccc(F)cc1)N1CCC1
InChIInChI=1S/C11H10F3NO4S/c12-8-2-4-9(5-3-8)20(17,18)11(13,14)19-10(16)15-6-1-7-15/h2-5H,1,6-7H2
InChIKeyNJVGSDHBFPKJAP-UHFFFAOYSA-N
XLogP1.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylate
CID 21978363
Tert-butyl 3-[difluoro-(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylate
CID 21978364
tert-Butyl 3-{[(4-fluorophenyl)sulfonyl]methyl}azetidine-1-carboxylate
CID 21978381
tert-Butyl 3-(fluoro(phenylsulfonyl)methylene)azetidine-1-carboxylate
CID 66824343
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
2-[Benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid
CID 67017198
3-[Benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid
CID 68895932
(2,4-Difluorophenyl)sulfonylmethyl azetidine-1-carboxylate
CID 143047730
[Benzenesulfonyl(trifluoromethoxy)amino] azetidine-1-carboxylate
CID 175805290

Frequently Asked Questions

What is the IUPAC name of [difluoro-(4-fluorophenyl)sulfonylmethyl] azetidine-1-carboxylate?
The IUPAC name of [difluoro-(4-fluorophenyl)sulfonylmethyl] azetidine-1-carboxylate (CID 154511892) is [difluoro-(4-fluorophenyl)sulfonylmethyl] azetidine-1-carboxylate.
What is the SMILES notation for [difluoro-(4-fluorophenyl)sulfonylmethyl] azetidine-1-carboxylate?
The canonical SMILES for [difluoro-(4-fluorophenyl)sulfonylmethyl] azetidine-1-carboxylate is O=C(OC(F)(F)S(=O)(=O)c1ccc(F)cc1)N1CCC1.
What is the InChIKey of [difluoro-(4-fluorophenyl)sulfonylmethyl] azetidine-1-carboxylate?
The InChIKey is NJVGSDHBFPKJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4S/c12-8-2-4-9(5-3-8)20(17,18)11(13,14)19-10(16)15-6-1-7-15/h2-5H,1,6-7H2.
What are the key properties of [difluoro-(4-fluorophenyl)sulfonylmethyl] azetidine-1-carboxylate?
[difluoro-(4-fluorophenyl)sulfonylmethyl] azetidine-1-carboxylate has a molecular weight of 309.26 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-(4-fluorophenyl)sulfonylmethyl] azetidine-1-carboxylate is sourced from PubChem (CID 154511892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).