2-trimethylsilylethyl 3-[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]propanoate

C18H27NO6SSi — CID 10884166

IUPAC2-trimethylsilylethyl 3-[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]propanoate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)CC2CCC(=O)OCC[Si](C)(C)C)cc1
InChIInChI=1S/C18H27NO6SSi/c1-14-5-8-16(9-6-14)26(22,23)25-19-15(13-17(19)20)7-10-18(21)24-11-12-27(2,3)4/h5-6,8-9,15H,7,10-13H2,1-4H3
InChIKeyBFEOPMUAVNAVIG-UHFFFAOYSA-N
MW413.57 g/mol
LogP2.88
Rot. Bonds9

About 2-trimethylsilylethyl 3-[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]propanoate

2-trimethylsilylethyl 3-[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]propanoate (PubChem CID 10884166) has the molecular formula C18H27NO6SSi and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-trimethylsilylethyl 3-[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]propanoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 3-[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]propanoate
PubChem CID10884166
Molecular FormulaC18H27NO6SSi
Molecular Weight413.57 g/mol
Exact Mass413.13
IUPAC Name2-trimethylsilylethyl 3-[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]propanoate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)CC2CCC(=O)OCC[Si](C)(C)C)cc1
InChIInChI=1S/C18H27NO6SSi/c1-14-5-8-16(9-6-14)26(22,23)25-19-15(13-17(19)20)7-10-18(21)24-11-12-27(2,3)4/h5-6,8-9,15H,7,10-13H2,1-4H3
InChIKeyBFEOPMUAVNAVIG-UHFFFAOYSA-N
XLogP2.88
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate
CID 122188221
2-trimethylsilylethyl (4-methylphenyl)sulfonylformate
CID 175391313
4-methylbenzenesulfonate;2-trimethylsilylethyl N-(azetidin-3-yl)carbamate
CID 21090421
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
CID 24888969
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 88550534
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
(2-carbamoylpyrrol-1-yl) 4-methylbenzenesulfonate
CID 175559280
[(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl] 4-methylbenzenesulfonate
CID 88650456
ethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 24889142
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 3-[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]propanoate?
The IUPAC name of 2-trimethylsilylethyl 3-[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]propanoate (CID 10884166) is 2-trimethylsilylethyl 3-[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]propanoate.
What is the SMILES notation for 2-trimethylsilylethyl 3-[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]propanoate?
The canonical SMILES for 2-trimethylsilylethyl 3-[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]propanoate is Cc1ccc(S(=O)(=O)ON2C(=O)CC2CCC(=O)OCC[Si](C)(C)C)cc1.
What is the InChIKey of 2-trimethylsilylethyl 3-[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]propanoate?
The InChIKey is BFEOPMUAVNAVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6SSi/c1-14-5-8-16(9-6-14)26(22,23)25-19-15(13-17(19)20)7-10-18(21)24-11-12-27(2,3)4/h5-6,8-9,15H,7,10-13H2,1-4H3.
What are the key properties of 2-trimethylsilylethyl 3-[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]propanoate?
2-trimethylsilylethyl 3-[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]propanoate has a molecular weight of 413.57 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 3-[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]propanoate is sourced from PubChem (CID 10884166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).