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Molecule
Benzenesulfonic Acid, 2-Amino-4-Chloro-5-Methyl-, Sodium Salt (1:1)
CAS: 6627-59-4 · C7H8ClNNaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6627-59-4
- Molecular Formula
- C7H8ClNNaO3S
- Molecular Mass
- 244.66 g/mol
Identifiers
CAS Registry Number
6627-59-4
SMILES
Cc1cc(S(=O)(=O)O)c(N)cc1Cl.[Na]
InChI Key
OSSZFTJQTIEJDM-UHFFFAOYSA-N
InChI
InChI=1S/C7H8ClNO3S.Na/c1-4-2-7(13(10,11)12)6(9)3-5(4)8;/h2-3H,9H2,1H3,(H,10,11,12);
Names and Synonyms
- Benzenesulfonic Acid, 2-Amino-4-Chloro-5-Methyl-, Sodium Salt (1:1) Synonym
- Benzenesulfonic acid, 2-amino-4-chloro-5-methyl-, sodium salt (1:1) Synonym
- Benzenesulfonic acid, 2-amino-4-chloro-5-methyl-, monosodium salt Synonym
- m-Toluenesulfonic acid, 6-amino-4-chloro-, monosodium salt Synonym
- Sodium 2-amino-4-chloro-5-methylbenzenesulfonate Synonym
- Sodium 2-chloro-4-aminotoluene-5-sulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.66 g/mol | CAS Common Chemistry |
| 244.655 g/mol | RDKit | |
| 245.653 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC(=C(Cl)C=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClNO3S.Na/c1-4-2-7(13(10,11)12)6(9)3-5(4)8;/h2-3H,9H2,1H3,(H,10,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=OSSZFTJQTIEJDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 2-amino-4-chloro-5-methyl-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.09652 | RDKit |
| 1.0965 | RDKit | |
| Molar Refractivity | 56.17000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 243.981111076 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 244.66 g/mol. Edit any field — others recompute live.
