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Molecule
4-Amino-6-Chloro-1,3-Benzenedisulfonamide
CAS: 121-30-2 · C6H8ClN3O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121-30-2
- Molecular Formula
- C6H8ClN3O4S2
- Molecular Mass
- 285.73 g/mol
Identifiers
CAS Registry Number
121-30-2
SMILES
Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChI Key
IHJCXVZDYSXXFT-UHFFFAOYSA-N
InChI
InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)
Names and Synonyms
- 4-Amino-6-Chloro-1,3-Benzenedisulfonamide Synonym
- 1,3-Benzenedisulfonamide, 4-amino-6-chloro- Synonym
- m-Benzenedisulfonamide, 4-amino-6-chloro- Synonym
- 4-Amino-6-chloro-1,3-benzenedisulfonamide Synonym
- 1-Amino-5-chloro-2,4-benzenedisulfonamide Synonym
- 4-Amino-6-chloro-m-benzenedisulfonamide Synonym
- Salmid Synonym
- Su 5683 Synonym
- 4-Amino-6-chlorobenzene-1,3-disulfonamide Synonym
- 5-Chloro-2,4-disulfamoylaniline Synonym
- Chloraminophenamide Synonym
- Chloroaminophenamide Synonym
- Idorese Synonym
- Salamid Synonym
- 3-Chloro-4,6-disulfamoylaniline Synonym
- Salamide Synonym
- Salamide (diuretic) Synonym
- NSC 93772 Synonym
- 4-Amino-6-chlorobenzene-1,3-disulphonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.73 g/mol | CAS Common Chemistry |
| 285.73400000000004 g/mol | RDKit | |
| 285.734 g/mol | RDKit | |
| 285.717 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C=1C=C(C(N)=CC1Cl)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=IHJCXVZDYSXXFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 254.5 °C | CAS Common Chemistry |
| Name | 4-Amino-6-chloro-1,3-benzenedisulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 146.34 Ų | RDKit |
| LogP | -0.7829999999999995 | RDKit |
| -0.783 | RDKit | |
| Molar Refractivity | 58.610800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 284.96447541599997 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 |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 285.73 g/mol. Edit any field — others recompute live.
