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Molecule
Benzoic Acid, 2-Sulfo-, Ammonium Salt (1:1)
CAS: 6939-89-5 · C7H9NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6939-89-5
- Molecular Formula
- C7H9NO5S
- Molecular Mass
- 219.22 g/mol
Identifiers
CAS Registry Number
6939-89-5
SMILES
N.O=C(O)c1ccccc1S(=O)(=O)O
InChI Key
PJGXSCHDOCZUNR-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O5S.H3N/c8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);1H3
Names and Synonyms
- Benzoic Acid, 2-Sulfo-, Ammonium Salt (1:1) Systematic Name
- Benzoic acid, 2-sulfo-, ammonium salt (1:1) Synonym
- Benzoic acid, o-sulfo-, S-monoammonium salt Synonym
- Benzoic acid, 2-sulfo-, monoammonium salt Synonym
- Ammonium o-carboxybenzenesulfonate Synonym
- Ammonium o-sulfobenzoic acid Synonym
- Ammonium o-sulfobenzoate Synonym
- 2-Sulfobenzoic Acid Monoammonium Salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.22 g/mol | CAS Common Chemistry |
| 219.21799999999996 g/mol | RDKit | |
| 219.218 g/mol | RDKit | |
| 219.211 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1S(=O)(=O)O.N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O5S.H3N/c8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PJGXSCHDOCZUNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 264-266 °C | CAS Common Chemistry |
| Name | Benzoic acid, 2-sulfo-, ammonium salt (1:1) | 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 | 126.67 Ų | RDKit |
| 135.67 Ų | chempirical lib | |
| LogP | 0.7935000000000001 | RDKit |
| 0.7935 | RDKit | |
| Molar Refractivity | 48.23800000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 219.020143388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 219.22 g/mol. Edit any field — others recompute live.
