(2,4-difluorophenyl)sulfonylmethyl azetidine-1-carboxylate

C11H11F2NO4S — CID 143047730

IUPAC(2,4-difluorophenyl)sulfonylmethyl azetidine-1-carboxylate
SMILESO=C(OCS(=O)(=O)c1ccc(F)cc1F)N1CCC1
InChIInChI=1S/C11H11F2NO4S/c12-8-2-3-10(9(13)6-8)19(16,17)7-18-11(15)14-4-1-5-14/h2-3,6H,1,4-5,7H2
InChIKeySEKRGRFXIOUYSS-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.54
Rot. Bonds3

About (2,4-difluorophenyl)sulfonylmethyl azetidine-1-carboxylate

(2,4-difluorophenyl)sulfonylmethyl azetidine-1-carboxylate (PubChem CID 143047730) has the molecular formula C11H11F2NO4S and a molecular weight of 291.27 g/mol. Its IUPAC name is (2,4-difluorophenyl)sulfonylmethyl azetidine-1-carboxylate.

Molecular Properties

Compound Name(2,4-difluorophenyl)sulfonylmethyl azetidine-1-carboxylate
PubChem CID143047730
Molecular FormulaC11H11F2NO4S
Molecular Weight291.27 g/mol
Exact Mass291.04
IUPAC Name(2,4-difluorophenyl)sulfonylmethyl azetidine-1-carboxylate
SMILESO=C(OCS(=O)(=O)c1ccc(F)cc1F)N1CCC1
InChIInChI=1S/C11H11F2NO4S/c12-8-2-3-10(9(13)6-8)19(16,17)7-18-11(15)14-4-1-5-14/h2-3,6H,1,4-5,7H2
InChIKeySEKRGRFXIOUYSS-UHFFFAOYSA-N
XLogP1.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.54
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-[(2,4-difluorophenyl)sulfinylmethyl]azetidine-1-carboxylate
CID 21978398
tert-Butyl 3-(fluoro(phenylsulfonyl)methylene)azetidine-1-carboxylate
CID 66824343
3-[Fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid
CID 66912269
3-[(2,4-Difluorophenyl)sulfanylmethyl]azetidine-1-carboxylic acid
CID 66912343
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

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)sulfonylmethyl azetidine-1-carboxylate?
The IUPAC name of (2,4-difluorophenyl)sulfonylmethyl azetidine-1-carboxylate (CID 143047730) is (2,4-difluorophenyl)sulfonylmethyl azetidine-1-carboxylate.
What is the SMILES notation for (2,4-difluorophenyl)sulfonylmethyl azetidine-1-carboxylate?
The canonical SMILES for (2,4-difluorophenyl)sulfonylmethyl azetidine-1-carboxylate is O=C(OCS(=O)(=O)c1ccc(F)cc1F)N1CCC1.
What is the InChIKey of (2,4-difluorophenyl)sulfonylmethyl azetidine-1-carboxylate?
The InChIKey is SEKRGRFXIOUYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4S/c12-8-2-3-10(9(13)6-8)19(16,17)7-18-11(15)14-4-1-5-14/h2-3,6H,1,4-5,7H2.
What are the key properties of (2,4-difluorophenyl)sulfonylmethyl azetidine-1-carboxylate?
(2,4-difluorophenyl)sulfonylmethyl azetidine-1-carboxylate has a molecular weight of 291.27 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)sulfonylmethyl azetidine-1-carboxylate is sourced from PubChem (CID 143047730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).