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2-Amino-4-Sulfobenzoic Acid
CAS: 98-43-1 | C7H7NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-43-1
Molecular Formula:
C7H7NO5S
Molecular Mass:
217.20 g/mol
Names and Synonyms:
2-Amino-4-Sulfobenzoic Acid
Benzoic acid, 2-amino-4-sulfo-
Anthranilic acid, 4-sulfo-
2-Amino-4-sulfobenzoic acid
2-Amino-4-sulfobenzenecarboxylic acid
4-Sulfoanthranilic acid
3-Amino-4-carboxybenzenesulfonic acid
Identifiers:
SMILES:
Nc1cc(S(=O)(=O)O)ccc1C(=O)O
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)
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 | 217.20 g/mol | CAS Common Chemistry |
| 217.202 g/mol | RDKit | |
| 217.004493324 g/mol | RDKit | |
| 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 |
| LogP | 0.2136999999999999 | RDKit |
| Molar Refractivity | 47.628299999999996 | RDKit |
