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Molecule
2-Amino-3,5-Dimethylbenzenesulfonic Acid
CAS: 88-22-2 · C8H11NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88-22-2
- Molecular Formula
- C8H11NO3S
- Molecular Mass
- 201.25 g/mol
Identifiers
CAS Registry Number
88-22-2
SMILES
Cc1cc(C)c(N)c(S(=O)(=O)O)c1
InChI Key
CFCXQQUQLZIZPI-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Amino-3,5-Dimethylbenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 2-amino-3,5-dimethyl- Synonym
- 3,5-Xylenesulfonic acid, 2-amino- Synonym
- 2-Amino-3,5-dimethylbenzenesulfonic acid Synonym
- C.I. 24855 Synonym
- 2-Amino-3,5-xylenesulfonic acid Synonym
- 1-Amino-2,4-dimethylbenzene-6-sulfonic acid Synonym
- 4,6-Dimethylaniline-2-sulfonic acid Synonym
- NSC 7548 Synonym
- 2,4-Dimethyl-6-sulfoaniline Synonym
- 2,4-Dimethylaniline-6-sulfonic acid Synonym
- 2-Amino-3,5-dimethylbenzene-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.25 g/mol | CAS Common Chemistry |
| 201.247 g/mol | RDKit | |
| 201.24 g/mol | chempirical lib | |
| 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 |
| 1.1323 | RDKit | |
| Molar Refractivity | 50.143000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 201.045964212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 201.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO3S.
