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Molecule
5-Acetamido-2-Aminobenzenesulfonic Acid
CAS: 96-78-6 · C8H10N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-78-6
- Molecular Formula
- C8H10N2O4S
- Molecular Mass
- 230.25 g/mol
Identifiers
CAS Registry Number
96-78-6
SMILES
CC(O)=Nc1ccc(N)c(S(=O)(=O)O)c1
InChI Key
PHRVJZNHPVJYOM-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O4S/c1-5(11)10-6-2-3-7(9)8(4-6)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)
Names and Synonyms
- 5-Acetamido-2-Aminobenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 5-(acetylamino)-2-amino- Synonym
- Benzenesulfonic acid, 5-acetamido-2-amino- Synonym
- 5-(Acetylamino)-2-aminobenzenesulfonic acid Synonym
- 5-Acetamido-2-aminobenzenesulfonic acid Synonym
- 5-Acetamidoorthanilic acid Synonym
- N4-Acetyl-2-sulfo-p-phenylenediamine Synonym
- 4-Aminoacetanilide-3-sulfonic acid Synonym
- 5-Acetylamino-2-aminobenzene-1-sulfonic acid Synonym
- 4-(Acetylamino)aniline-2-sulfonic acid Synonym
- 2-Amino-5-(acetylamino)benzenesulfonic acid Synonym
- 4-Amino-3-sulfoacetanilide Synonym
- 4-Acetamido-2-sulfoaniline Synonym
- NSC 36988 Synonym
- 2-Amino-5-acetamidobenzene-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.25 g/mol | CAS Common Chemistry |
| 230.245 g/mol | RDKit | |
| 230.238 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(N)C(=C1)S(=O)(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O4S/c1-5(11)10-6-2-3-7(9)8(4-6)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=PHRVJZNHPVJYOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Acetamido-2-aminobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 112.98 Ų | RDKit |
| LogP | 1.1234000000000002 | RDKit |
| 1.1234 | RDKit | |
| Molar Refractivity | 56.066800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 230.0361278 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
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.
External Resources
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MW = 230.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2O4S.
