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Molecule
Benzenesulfonic Acid, 2-Amino-3,5-Dimethyl-, Sodium Salt (1:1)
CAS: 64501-85-5 · C8H11NNaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64501-85-5
- Molecular Formula
- C8H11NNaO3S
- Molecular Mass
- 224.24 g/mol
Identifiers
CAS Registry Number
64501-85-5
SMILES
Cc1cc(C)c(N)c(S(=O)(=O)O)c1.[Na]
InChI Key
ITXVLCSEWYNJER-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO3S.Na/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
- Benzenesulfonic Acid, 2-Amino-3,5-Dimethyl-, Sodium Salt (1:1) Synonym
- Benzenesulfonic acid, 2-amino-3,5-dimethyl-, sodium salt (1:1) Synonym
- Benzenesulfonic acid, 2-amino-3,5-dimethyl-, monosodium salt Synonym
- Sodium 2,4-dimethylaniline-6-sulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.24 g/mol | CAS Common Chemistry |
| 224.23700000000002 g/mol | RDKit | |
| 224.237 g/mol | RDKit | |
| 225.238 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=C(C=C(C1N)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO3S.Na/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=ITXVLCSEWYNJER-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 2-amino-3,5-dimethyl-, 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 | 0.7515400000000001 | RDKit |
| 0.7515 | RDKit | |
| Molar Refractivity | 55.89700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 224.035733492 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
160
140
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100
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20
0 ppm
| 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 = 224.24 g/mol. Edit any field — others recompute live.
