Back to Search
Molecule
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
Identifiers
CAS Registry Number
17625-03-5
SMILES
O=C(O)c1cccc(S(=O)(=O)O)c1.[Na]
InChI Key
KSQSZCPPZHCTKA-UHFFFAOYSA-N
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);
Names and Synonyms
- Benzoic Acid, 3-Sulfo-, Sodium Salt (1:1) Synonym
- Benzoic acid, 3-sulfo-, sodium salt (1:1) Synonym
- Benzoic acid, m-sulfo-, monosodium salt Synonym
- Benzoic acid, 3-sulfo-, monosodium salt Synonym
- Sodium m-sulfobenzoate Synonym
- Sodium 3-carboxybenzenesulfonate Synonym
- 3-Sulfobenzoic acid sodium salt Synonym
- Monosodium m-sulfobenzoate Synonym
- m-Sulfobenzoic acid monosodium salt Synonym
- Sodium 3-sulfobenzoate Synonym
- Sodium hydrogen 3-sulfobenzoate Synonym
- Monosodium 3-sulfobenzoate Synonym
- Sodium 3-carboxybenzene-1-sulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.18 g/mol | CAS Common Chemistry |
| 225.177 g/mol | RDKit | |
| 226.178 g/mol | chempirical lib | |
| 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 |
| 0.2507 | RDKit | |
| Molar Refractivity | 48.96990000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.983363572 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
Convert
Quick conversion
MW = 225.18 g/mol. Edit any field — others recompute live.
