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[(1,1-Dimethylethoxy)Carbonyl]Azanyl 2,4,6-Trimethylbenzenesulfonate
CAS: 36016-39-4 | C14H21NO5S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
36016-39-4
Molecular Formula:
C14H21NO5S
Molecular Mass:
315.39 g/mol
Names and Synonyms:
[(1,1-Dimethylethoxy)Carbonyl]Azanyl 2,4,6-Trimethylbenzenesulfonate
Benzenesulfonic acid, 2,4,6-trimethyl-, [(1,1-dimethylethoxy)carbonyl]azanyl ester
Carbamic acid, [[(2,4,6-trimethylphenyl)sulfonyl]oxy]-, 1,1-dimethylethyl ester
Carbamic acid, hydroxy-, tert-butyl ester, 2-mesitylenesulfonate
[(1,1-Dimethylethoxy)carbonyl]azanyl 2,4,6-trimethylbenzenesulfonate
N-tert-Butoxycarbonyl-O-(mesitylsulfonyl)hydroxylamine
NSC 620029
1,1-Dimethylethyl [[(2,4,6-trimethylphenyl)sulfonyl]oxy]carbamate
tert-Butyl (((mesityl)sulfonyl)oxy)carbamate
[(2-Methylpropan-2-yl)oxycarbonylamino] 2,4,6-trimethylbenzenesulfonate
Identifiers:
SMILES:
Cc1cc(C)c(S(=O)(=O)ON=C(O)OC(C)(C)C)c(C)c1
InChI:
InChI=1S/C14H21NO5S/c1-9-7-10(2)12(11(3)8-9)21(17,18)20-15-13(16)19-14(4,5)6/h7-8H,1-6H3,(H,15,16)
Key Properties
Melting Point
104-105.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.39 g/mol | CAS Common Chemistry |
| 315.3910000000001 g/mol | RDKit | |
| 315.11404377200006 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NOS(=O)(=O)C=1C(=CC(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H21NO5S/c1-9-7-10(2)12(11(3)8-9)21(17,18)20-15-13(16)19-14(4,5)6/h7-8H,1-6H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=WVMDSNGINQNHLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-105.5 °C | CAS Common Chemistry |
| Name | [(1,1-Dimethylethoxy)carbonyl]azanyl 2,4,6-trimethylbenzenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 85.19000000000001 Ų | RDKit |
| LogP | 2.961260000000002 | RDKit |
| Molar Refractivity | 79.82560000000005 | RDKit |
