4-methylbenzenesulfonate;2-trimethylsilylethyl N-(azetidin-3-yl)carbamate

C16H27N2O5SSi- — CID 21090421

IUPAC4-methylbenzenesulfonate;2-trimethylsilylethyl N-(azetidin-3-yl)carbamate
SMILESC[Si](C)(C)CCOC(=O)NC1CNC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H20N2O2Si.C7H8O3S/c1-14(2,3)5-4-13-9(12)11-8-6-10-7-8;1-6-2-4-7(5-3-6)11(8,9)10/h8,10H,4-7H2,1-3H3,(H,11,12);2-5H,1H3,(H,8,9,10)/p-1
InChIKeyFKJJFEBQDGUVJI-UHFFFAOYSA-M
MW387.55 g/mol
LogP1.92
Rot. Bonds5

About 4-methylbenzenesulfonate;2-trimethylsilylethyl N-(azetidin-3-yl)carbamate

4-methylbenzenesulfonate;2-trimethylsilylethyl N-(azetidin-3-yl)carbamate (PubChem CID 21090421) has the molecular formula C16H27N2O5SSi- and a molecular weight of 387.55 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;2-trimethylsilylethyl N-(azetidin-3-yl)carbamate.

Molecular Properties

Compound Name4-methylbenzenesulfonate;2-trimethylsilylethyl N-(azetidin-3-yl)carbamate
PubChem CID21090421
Molecular FormulaC16H27N2O5SSi-
Molecular Weight387.55 g/mol
Exact Mass387.14
IUPAC Name4-methylbenzenesulfonate;2-trimethylsilylethyl N-(azetidin-3-yl)carbamate
SMILESC[Si](C)(C)CCOC(=O)NC1CNC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H20N2O2Si.C7H8O3S/c1-14(2,3)5-4-13-9(12)11-8-6-10-7-8;1-6-2-4-7(5-3-6)11(8,9)10/h8,10H,4-7H2,1-3H3,(H,11,12);2-5H,1H3,(H,8,9,10)/p-1
InChIKeyFKJJFEBQDGUVJI-UHFFFAOYSA-M
XLogP1.92
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-trimethylsilylethyl (4-methylphenyl)sulfonylformate
CID 175391313
(4-methylphenyl)-oxido-(2-trimethylsilylethoxycarbonylamino)sulfanium
CID 171661696
2-trimethylsilylethyl 3-[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]propanoate
CID 10884166
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
2-trimethylsilylethyl N-[1-methyl-3-(phenylmethoxycarbonylamino)cyclobutyl]carbamate
CID 176596244
2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium;4-methylbenzenesulfonate
CID 13379059
bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate
CID 22630629
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;2-trimethylsilylethyl N-(azetidin-3-yl)carbamate?
The IUPAC name of 4-methylbenzenesulfonate;2-trimethylsilylethyl N-(azetidin-3-yl)carbamate (CID 21090421) is 4-methylbenzenesulfonate;2-trimethylsilylethyl N-(azetidin-3-yl)carbamate.
What is the SMILES notation for 4-methylbenzenesulfonate;2-trimethylsilylethyl N-(azetidin-3-yl)carbamate?
The canonical SMILES for 4-methylbenzenesulfonate;2-trimethylsilylethyl N-(azetidin-3-yl)carbamate is C[Si](C)(C)CCOC(=O)NC1CNC1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;2-trimethylsilylethyl N-(azetidin-3-yl)carbamate?
The InChIKey is FKJJFEBQDGUVJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N2O2Si.C7H8O3S/c1-14(2,3)5-4-13-9(12)11-8-6-10-7-8;1-6-2-4-7(5-3-6)11(8,9)10/h8,10H,4-7H2,1-3H3,(H,11,12);2-5H,1H3,(H,8,9,10)/p-1.
What are the key properties of 4-methylbenzenesulfonate;2-trimethylsilylethyl N-(azetidin-3-yl)carbamate?
4-methylbenzenesulfonate;2-trimethylsilylethyl N-(azetidin-3-yl)carbamate has a molecular weight of 387.55 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;2-trimethylsilylethyl N-(azetidin-3-yl)carbamate is sourced from PubChem (CID 21090421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).