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2-Amino-3,5-Dimethylbenzenesulfonic Acid
CAS: 88-22-2 | C8H11NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-22-2
Molecular Formula:
C8H11NO3S
Molecular Mass:
201.25 g/mol
Names and Synonyms:
2-Amino-3,5-Dimethylbenzenesulfonic Acid
Benzenesulfonic acid, 2-amino-3,5-dimethyl-
3,5-Xylenesulfonic acid, 2-amino-
2-Amino-3,5-dimethylbenzenesulfonic acid
C.I. 24855
2-Amino-3,5-xylenesulfonic acid
1-Amino-2,4-dimethylbenzene-6-sulfonic acid
4,6-Dimethylaniline-2-sulfonic acid
NSC 7548
2,4-Dimethyl-6-sulfoaniline
2,4-Dimethylaniline-6-sulfonic acid
2-Amino-3,5-dimethylbenzene-1-sulfonic acid
Identifiers:
SMILES:
Cc1cc(C)c(N)c(S(=O)(=O)O)c1
InChI:
InChI=1S/C8H11NO3S/c1-5-3-6(2)8(9)7(4-5)13(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)
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 | 201.25 g/mol | CAS Common Chemistry |
| 201.247 g/mol | RDKit | |
| 201.045964212 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C=1C=C(C=C(C1N)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO3S/c1-5-3-6(2)8(9)7(4-5)13(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CFCXQQUQLZIZPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-3,5-dimethylbenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | 1.1323400000000001 | RDKit |
| Molar Refractivity | 50.143000000000015 | RDKit |
