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2-Amino-5-(Aminosulfonyl)Benzoic Acid
CAS: 137-65-5 | C7H8N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
137-65-5
Molecular Formula:
C7H8N2O4S
Molecular Mass:
216.22 g/mol
Names and Synonyms:
2-Amino-5-(Aminosulfonyl)Benzoic Acid
Benzoic acid, 2-amino-5-(aminosulfonyl)-
Anthranilic acid, 5-sulfamoyl-
2-Amino-5-(aminosulfonyl)benzoic acid
5-Sulfamoylanthranilic acid
2-Amino-5-(aminosulphonyl)benzoic acid
2-Amino-5-sulfamoylbenzoic acid
Identifiers:
SMILES:
Nc1ccc(S(N)(=O)=O)cc1C(=O)O
InChI:
InChI=1S/C7H8N2O4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)(H2,9,12,13)
Key Properties
Melting Point
246 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.22 g/mol | CAS Common Chemistry |
| 216.21800000000002 g/mol | RDKit | |
| 216.020477736 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1N)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)(H2,9,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JRGAUAWPCLQHTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 246 °C (decomp) | CAS Common Chemistry |
| Name | 2-Amino-5-(aminosulfonyl)benzoic acid | 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 | 123.48 Ų | RDKit |
| LogP | -0.3856 | RDKit |
| Molar Refractivity | 49.186899999999994 | RDKit |
