Back to Search
Molecule
[(1,1-Dimethylethoxy)Carbonyl]Azanyl 2,4,6-Trimethylbenzenesulfonate
CAS: 36016-39-4 · C14H21NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36016-39-4
- Molecular Formula
- C14H21NO5S
- Molecular Mass
- 315.39 g/mol
Identifiers
CAS Registry Number
36016-39-4
SMILES
Cc1cc(C)c(S(=O)(=O)ON=C(O)OC(C)(C)C)c(C)c1
InChI Key
WVMDSNGINQNHLN-UHFFFAOYSA-N
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)
Names and Synonyms
- [(1,1-Dimethylethoxy)Carbonyl]Azanyl 2,4,6-Trimethylbenzenesulfonate Systematic Name
- Benzenesulfonic acid, 2,4,6-trimethyl-, [(1,1-dimethylethoxy)carbonyl]azanyl ester Synonym
- Carbamic acid, [[(2,4,6-trimethylphenyl)sulfonyl]oxy]-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, hydroxy-, tert-butyl ester, 2-mesitylenesulfonate Synonym
- [(1,1-Dimethylethoxy)carbonyl]azanyl 2,4,6-trimethylbenzenesulfonate Synonym
- N-tert-Butoxycarbonyl-O-(mesitylsulfonyl)hydroxylamine Synonym
- NSC 620029 Synonym
- 1,1-Dimethylethyl [[(2,4,6-trimethylphenyl)sulfonyl]oxy]carbamate Synonym
- tert-Butyl (((mesityl)sulfonyl)oxy)carbamate Synonym
- [(2-Methylpropan-2-yl)oxycarbonylamino] 2,4,6-trimethylbenzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.39 g/mol | CAS Common Chemistry |
| 315.3910000000001 g/mol | RDKit | |
| 315.391 g/mol | RDKit | |
| 315.384 g/mol | chempirical lib | |
| 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 |
| 85.19 Ų | RDKit | |
| LogP | 2.961260000000002 | RDKit |
| 2.9613 | RDKit | |
| 2.88 | chempirical lib | |
| Molar Refractivity | 79.82560000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 315.11404377200006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 315.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H21NO5S.
