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Molecule
4-Amino-3-Methylbenzenesulfonic Acid
CAS: 98-33-9 · C7H9NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-33-9
- Molecular Formula
- C7H9NO3S
- Molecular Mass
- 187.22 g/mol
Identifiers
CAS Registry Number
98-33-9
SMILES
Cc1cc(S(=O)(=O)O)ccc1N
InChI Key
WQTCZINVPXJNEL-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)
Names and Synonyms
- 4-Amino-3-Methylbenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 4-amino-3-methyl- Synonym
- m-Toluenesulfonic acid, 4-amino- Synonym
- 4-Amino-3-methylbenzenesulfonic acid Synonym
- 2-Amino-5-toluenesulfonic acid Synonym
- 4-Amino-m-toluenesulfonic acid Synonym
- 6-Aminotoluene-3-sulfonic acid Synonym
- 2-Methyl-4-sulfoaniline Synonym
- 2-Methylaniline-4-sulfonic acid Synonym
- NSC 7545 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.22 g/mol | CAS Common Chemistry |
| 187.213 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(N)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WQTCZINVPXJNEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-3-methylbenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 0.82392 | RDKit |
| 0.8239 | RDKit | |
| Molar Refractivity | 45.40600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 187.030314148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 187.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO3S.
