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Molecule
Benzenesulfonamide, 3-Amino-4-Hydroxy-N-Methyl-, Hydrochloride (1:1)
CAS: 85237-56-5 · C7H11ClN2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85237-56-5
- Molecular Formula
- C7H11ClN2O3S
- Molecular Mass
- 238.70 g/mol
Identifiers
CAS Registry Number
85237-56-5
SMILES
CNS(=O)(=O)c1ccc(O)c(N)c1.Cl
InChI Key
GHHAVLSLVYARGK-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O3S.ClH/c1-9-13(11,12)5-2-3-7(10)6(8)4-5;/h2-4,9-10H,8H2,1H3;1H
Names and Synonyms
- Benzenesulfonamide, 3-Amino-4-Hydroxy-N-Methyl-, Hydrochloride (1:1) Systematic Name
- Benzenesulfonamide, 3-amino-4-hydroxy-N-methyl-, hydrochloride (1:1) Synonym
- Benzenesulfonamide, 3-amino-4-hydroxy-N-methyl-, monohydrochloride Synonym
- 3-Amino-4-hydroxy-N-methylbenzene-1-sulfonamide hydrochloride Synonym
- 3-Amino-4-hydroxy-N-methylbenzenesulfonamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.70 g/mol | CAS Common Chemistry |
| 238.696 g/mol | RDKit | |
| 238.686 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=S(=O)(NC)C1=CC=C(O)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O3S.ClH/c1-9-13(11,12)5-2-3-7(10)6(8)4-5;/h2-4,9-10H,8H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=GHHAVLSLVYARGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonamide, 3-amino-4-hydroxy-N-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.42 Ų | RDKit |
| LogP | 0.30429999999999985 | RDKit |
| 0.3043 | RDKit | |
| Molar Refractivity | 56.01270000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 238.017890892 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.
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MW = 238.70 g/mol. Edit any field — others recompute live.
