benzyl 2-[2-(benzenesulfonyloxymethyl)-4-oxoazetidin-1-yl]acetate

C19H19NO6S — CID 13370424

IUPACbenzyl 2-[2-(benzenesulfonyloxymethyl)-4-oxoazetidin-1-yl]acetate
SMILESO=C(CN1C(=O)CC1COS(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C19H19NO6S/c21-18-11-16(14-26-27(23,24)17-9-5-2-6-10-17)20(18)12-19(22)25-13-15-7-3-1-4-8-15/h1-10,16H,11-14H2
InChIKeyHWWYIEUQNIQKHH-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.74
Rot. Bonds8

About benzyl 2-[2-(benzenesulfonyloxymethyl)-4-oxoazetidin-1-yl]acetate

benzyl 2-[2-(benzenesulfonyloxymethyl)-4-oxoazetidin-1-yl]acetate (PubChem CID 13370424) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is benzyl 2-[2-(benzenesulfonyloxymethyl)-4-oxoazetidin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[2-(benzenesulfonyloxymethyl)-4-oxoazetidin-1-yl]acetate
PubChem CID13370424
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Namebenzyl 2-[2-(benzenesulfonyloxymethyl)-4-oxoazetidin-1-yl]acetate
SMILESO=C(CN1C(=O)CC1COS(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C19H19NO6S/c21-18-11-16(14-26-27(23,24)17-9-5-2-6-10-17)20(18)12-19(22)25-13-15-7-3-1-4-8-15/h1-10,16H,11-14H2
InChIKeyHWWYIEUQNIQKHH-UHFFFAOYSA-N
XLogP1.74
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-Benzyl-4-oxo-1-(toluene-4-sulfonyl)-azetidine-2-carboxylic acid benzyl ester
CID 10694806
benzyl (2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxylate
CID 149673005
ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 11361686
benzyl (2S)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 13970796
2-O-benzyl 1-O-ethylsulfanyl 4-oxoazetidine-1,2-dicarboxylate
CID 91290734
Benzyl 3-methyl-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pentanoate
CID 100922586
benzyl (2S,5S)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 134924046
ethyl (4R,6R)-5-(4-methylphenyl)sulfonyl-6-phenylmethoxy-5-azaspiro[2.3]hexane-4-carboxylate
CID 134926466
ethyl (4R,6S)-5-(4-methylphenyl)sulfonyl-6-phenylmethoxy-5-azaspiro[2.3]hexane-4-carboxylate
CID 134927472
Benzyl 3-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 135050062
Benzyl 3-(p-toluenesulfonyloxy)-1-azabicyclo[3.2.0]hept-2-en-7-one-2-carboxylate
CID 12849001
(S)-1-benzyloxycarbonylmethyl-4-benzene-sulfonyloxymethylazetidin-2-one
CID 13370425

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(benzenesulfonyloxymethyl)-4-oxoazetidin-1-yl]acetate?
The IUPAC name of benzyl 2-[2-(benzenesulfonyloxymethyl)-4-oxoazetidin-1-yl]acetate (CID 13370424) is benzyl 2-[2-(benzenesulfonyloxymethyl)-4-oxoazetidin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[2-(benzenesulfonyloxymethyl)-4-oxoazetidin-1-yl]acetate?
The canonical SMILES for benzyl 2-[2-(benzenesulfonyloxymethyl)-4-oxoazetidin-1-yl]acetate is O=C(CN1C(=O)CC1COS(=O)(=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-(benzenesulfonyloxymethyl)-4-oxoazetidin-1-yl]acetate?
The InChIKey is HWWYIEUQNIQKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c21-18-11-16(14-26-27(23,24)17-9-5-2-6-10-17)20(18)12-19(22)25-13-15-7-3-1-4-8-15/h1-10,16H,11-14H2.
What are the key properties of benzyl 2-[2-(benzenesulfonyloxymethyl)-4-oxoazetidin-1-yl]acetate?
benzyl 2-[2-(benzenesulfonyloxymethyl)-4-oxoazetidin-1-yl]acetate has a molecular weight of 389.43 g/mol, XLogP of 1.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(benzenesulfonyloxymethyl)-4-oxoazetidin-1-yl]acetate is sourced from PubChem (CID 13370424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).