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Molecule
2-Amino-5-Methylbenzenesulfonic Acid
CAS: 88-44-8 · C7H9NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 88-44-8
- Molecular Formula
- C7H9NO3S
- Molecular Mass
- 187.22 g/mol
Identifiers
CAS Registry Number
88-44-8
SMILES
Cc1ccc(N)c(S(=O)(=O)O)c1
InChI Key
LTPSRQRIPCVMKQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
Names and Synonyms
- 2-Amino-5-Methylbenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 2-amino-5-methyl- Synonym
- m-Toluenesulfonic acid, 6-amino- Synonym
- 2-Amino-5-methylbenzenesulfonic acid Synonym
- PTMS Synonym
- PTMSA Synonym
- p-Toluidine-m-sulfonic acid Synonym
- 6-Amino-m-toluenesulfonic acid Synonym
- 4-Aminotoluene-3-sulfonic acid Synonym
- 4-Methylaniline-2-sulfonic acid Synonym
- p-Toluidine-2-sulfonic acid Synonym
- 2-Amino-5-methyl-1-benzenesulfonic acid Synonym
- 4-Methyl-2-sulfoaniline Synonym
- 4B Acid Synonym
- 1-Amino-4-methylbenzene-2-sulfonic acid Synonym
- NSC 7544 Synonym
- 4-Amino-1-methylbenzene-3-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.22 g/mol | CAS Common Chemistry |
| 187.22000000000003 g/mol | RDKit | |
| 187.213 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC(=CC=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LTPSRQRIPCVMKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-Amino-5-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.
