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4-[(Ethylphenylamino)Methyl]Benzenesulfonic Acid
CAS: 92-60-4 | C15H17NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92-60-4
Molecular Formula:
C15H17NO3S
Molecular Mass:
291.37 g/mol
Names and Synonyms:
4-[(Ethylphenylamino)Methyl]Benzenesulfonic Acid
Benzenesulfonic acid, 4-[(ethylphenylamino)methyl]-
p-Toluenesulfonic acid, α-(N-ethylanilino)-
4-[(Ethylphenylamino)methyl]benzenesulfonic acid
α-(N-Ethylanilino)-p-toluenesulfonic acid
NSC 8644
Identifiers:
SMILES:
CCN(Cc1ccc(S(=O)(=O)O)cc1)c1ccccc1
InChI:
InChI=1S/C15H17NO3S/c1-2-16(14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)20(17,18)19/h3-11H,2,12H2,1H3,(H,17,18,19)
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 | 291.37 g/mol | CAS Common Chemistry |
| 291.372 g/mol | RDKit | |
| 291.092914404 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(C=C1)CN(C=2C=CC=CC2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C15H17NO3S/c1-2-16(14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)20(17,18)19/h3-11H,2,12H2,1H3,(H,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=HSBRAZWXTOKJQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[(Ethylphenylamino)methyl]benzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| LogP | 2.9598000000000013 | RDKit |
| Molar Refractivity | 79.42260000000005 | RDKit |
