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Benzoic Acid, 3-Sulfo-, Sodium Salt (1:1)
CAS: 17625-03-5 | C7H6NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17625-03-5
Molecular Formula:
C7H6NaO5S
Molecular Mass:
225.18 g/mol
Names and Synonyms:
Benzoic Acid, 3-Sulfo-, Sodium Salt (1:1)
Benzoic acid, 3-sulfo-, sodium salt (1:1)
Benzoic acid, m-sulfo-, monosodium salt
Benzoic acid, 3-sulfo-, monosodium salt
Sodium m-sulfobenzoate
Sodium 3-carboxybenzenesulfonate
3-Sulfobenzoic acid sodium salt
Monosodium m-sulfobenzoate
m-Sulfobenzoic acid monosodium salt
Sodium 3-sulfobenzoate
Sodium hydrogen 3-sulfobenzoate
Monosodium 3-sulfobenzoate
Sodium 3-carboxybenzene-1-sulfonate
Identifiers:
SMILES:
O=C(O)c1cccc(S(=O)(=O)O)c1.[Na]
InChI:
InChI=1S/C7H6O5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);
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 | 225.18 g/mol | CAS Common Chemistry |
| 225.177 g/mol | RDKit | |
| 224.983363572 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1=CC=CC(=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=KSQSZCPPZHCTKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3-sulfo-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 91.67 Ų | RDKit |
| LogP | 0.25069999999999987 | RDKit |
| Molar Refractivity | 48.96990000000001 | RDKit |
