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Molecule
2-Amino-5-(Aminosulfonyl)Benzoic Acid
CAS: 137-65-5 · C7H8N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 137-65-5
- Molecular Formula
- C7H8N2O4S
- Molecular Mass
- 216.22 g/mol
Identifiers
CAS Registry Number
137-65-5
SMILES
Nc1ccc(S(N)(=O)=O)cc1C(=O)O
InChI Key
JRGAUAWPCLQHTF-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Amino-5-(Aminosulfonyl)Benzoic Acid Systematic Name
- Benzoic acid, 2-amino-5-(aminosulfonyl)- Synonym
- Anthranilic acid, 5-sulfamoyl- Synonym
- 2-Amino-5-(aminosulfonyl)benzoic acid Synonym
- 5-Sulfamoylanthranilic acid Synonym
- 2-Amino-5-(aminosulphonyl)benzoic acid Synonym
- 2-Amino-5-sulfamoylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.22 g/mol | CAS Common Chemistry |
| 216.21800000000002 g/mol | RDKit | |
| 216.218 g/mol | RDKit | |
| 216.211 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 216.020477736 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 = 216.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O4S.
