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Molecule
3-Amino-N-Ethyl-4-Hydroxybenzenesulfonamide
CAS: 41606-61-5 · C8H12N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41606-61-5
- Molecular Formula
- C8H12N2O3S
- Molecular Mass
- 216.26 g/mol
Identifiers
CAS Registry Number
41606-61-5
SMILES
CCNS(=O)(=O)c1ccc(O)c(N)c1
InChI Key
QPRBDAGIOLBTPF-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2O3S/c1-2-10-14(12,13)6-3-4-8(11)7(9)5-6/h3-5,10-11H,2,9H2,1H3
Names and Synonyms
- 3-Amino-N-Ethyl-4-Hydroxybenzenesulfonamide Systematic Name
- Benzenesulfonamide, 3-amino-N-ethyl-4-hydroxy- Synonym
- Metanilamide, N-ethyl-4-hydroxy- Synonym
- 1-Phenol-4-sulfonamide, 2-amino-N-ethyl- Synonym
- 3-Amino-N-ethyl-4-hydroxybenzenesulfonamide Synonym
- 3-Amino-N-ethyl-4-hydroxybenzene-1-sulfonamide 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)(NCC)C1=CC=C(O)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O3S/c1-2-10-14(12,13)6-3-4-8(11)7(9)5-6/h3-5,10-11H,2,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QPRBDAGIOLBTPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | 3-Amino-N-ethyl-4-hydroxybenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.42 Ų | RDKit |
| LogP | 0.27259999999999973 | RDKit |
| 0.2726 | RDKit | |
| Molar Refractivity | 53.381700000000016 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.
