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Molecule
4-Amino-3-Hydroxy-N,N-Dimethylbenzenesulfonamide
CAS: 41608-75-7 · C8H12N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41608-75-7
- Molecular Formula
- C8H12N2O3S
- Molecular Mass
- 216.26 g/mol
Identifiers
CAS Registry Number
41608-75-7
SMILES
CN(C)S(=O)(=O)c1ccc(N)c(O)c1
InChI Key
KYGLTUZWWALEFP-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2O3S/c1-10(2)14(12,13)6-3-4-7(9)8(11)5-6/h3-5,11H,9H2,1-2H3
Names and Synonyms
- 4-Amino-3-Hydroxy-N,N-Dimethylbenzenesulfonamide Systematic Name
- Benzenesulfonamide, 4-amino-3-hydroxy-N,N-dimethyl- Synonym
- 1-Phenol-3-sulfonamide, 6-amino-N,N-dimethyl- Synonym
- 4-Amino-3-hydroxy-N,N-dimethylbenzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.26 g/mol | CAS Common Chemistry |
| 216.262 g/mol | RDKit | |
| 216.255 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=C(N)C(O)=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O3S/c1-10(2)14(12,13)6-3-4-7(9)8(11)5-6/h3-5,11H,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KYGLTUZWWALEFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-3-hydroxy-N,N-dimethylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.63000000000001 Ų | RDKit |
| 83.63 Ų | RDKit | |
| LogP | 0.22470000000000007 | RDKit |
| 0.2247 | RDKit | |
| Molar Refractivity | 53.392000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 216.056863244 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 = 216.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2O3S.
