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Molecule
4-[(Ethylphenylamino)Methyl]Benzenesulfonic Acid
CAS: 92-60-4 · C15H17NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 92-60-4
- Molecular Formula
- C15H17NO3S
- Molecular Mass
- 291.37 g/mol
Identifiers
CAS Registry Number
92-60-4
SMILES
CCN(Cc1ccc(S(=O)(=O)O)cc1)c1ccccc1
InChI Key
HSBRAZWXTOKJQF-UHFFFAOYSA-N
InChI
InChI=1S/C15H17NO3S/c1-2-16(14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)20(17,18)19/h3-11H,2,12H2,1H3,(H,17,18,19)
Names and Synonyms
- 4-[(Ethylphenylamino)Methyl]Benzenesulfonic Acid Synonym
- Benzenesulfonic acid, 4-[(ethylphenylamino)methyl]- Synonym
- p-Toluenesulfonic acid, α-(N-ethylanilino)- Synonym
- 4-[(Ethylphenylamino)methyl]benzenesulfonic acid Synonym
- α-(N-Ethylanilino)-p-toluenesulfonic acid Synonym
- NSC 8644 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.37 g/mol | CAS Common Chemistry |
| 291.372 g/mol | RDKit | |
| 291.365 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(C=C1)CN(C=2C=CC=CC2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C15H17NO3S/c1-2-16(14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)20(17,18)19/h3-11H,2,12H2,1H3,(H,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=HSBRAZWXTOKJQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[(Ethylphenylamino)methyl]benzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| LogP | 2.9598000000000013 | RDKit |
| 2.9598 | RDKit | |
| 2.84 | chempirical lib | |
| Molar Refractivity | 79.42260000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 291.092914404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 291.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H17NO3S.
