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Molecule
2-Amino-4-Sulfobenzoic Acid
CAS: 98-43-1 · C7H7NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-43-1
- Molecular Formula
- C7H7NO5S
- Molecular Mass
- 217.20 g/mol
Identifiers
CAS Registry Number
98-43-1
SMILES
Nc1cc(S(=O)(=O)O)ccc1C(=O)O
InChI Key
GRGSHONWRKRWGP-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO5S/c8-6-3-4(14(11,12)13)1-2-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)
Names and Synonyms
- 2-Amino-4-Sulfobenzoic Acid Systematic Name
- Benzoic acid, 2-amino-4-sulfo- Synonym
- Anthranilic acid, 4-sulfo- Synonym
- 2-Amino-4-sulfobenzoic acid Synonym
- 2-Amino-4-sulfobenzenecarboxylic acid Synonym
- 4-Sulfoanthranilic acid Synonym
- 3-Amino-4-carboxybenzenesulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.20 g/mol | CAS Common Chemistry |
| 217.202 g/mol | RDKit | |
| 217.195 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1N)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO5S/c8-6-3-4(14(11,12)13)1-2-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=GRGSHONWRKRWGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-4-sulfobenzoic 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 | 117.69000000000001 Ų | RDKit |
| 117.69 Ų | RDKit | |
| LogP | 0.2136999999999999 | RDKit |
| 0.2137 | RDKit | |
| Molar Refractivity | 47.628299999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 217.004493324 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 = 217.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO5S.
