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Molecule
4-Amino-2-Sulfobenzoic Acid
CAS: 527-76-4 · C7H7NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 527-76-4
- Molecular Formula
- C7H7NO5S
- Molecular Mass
- 217.20 g/mol
Identifiers
CAS Registry Number
527-76-4
SMILES
Nc1ccc(C(=O)O)c(S(=O)(=O)O)c1
InChI Key
YPNUYFJLBFZDTE-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO5S/c8-4-1-2-5(7(9)10)6(3-4)14(11,12)13/h1-3H,8H2,(H,9,10)(H,11,12,13)
Names and Synonyms
- 4-Amino-2-Sulfobenzoic Acid Synonym
- Benzoic acid, 4-amino-2-sulfo- Synonym
- 4-Amino-2-sulfobenzoic acid Synonym
- p-Amino-o-sulfobenzoic 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(N)C=C1S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO5S/c8-4-1-2-5(7(9)10)6(3-4)14(11,12)13/h1-3H,8H2,(H,9,10)(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=YPNUYFJLBFZDTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-2-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 | 0.2137000000000001 | RDKit |
| 0.2137 | RDKit | |
| Molar Refractivity | 47.6283 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...
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 = 217.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO5S.
