Back to Search
2-Furansulfonic Acid, 5-Formyl-, Sodium Salt (1:1)
CAS: 31795-44-5 | C5H4NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31795-44-5
Molecular Formula:
C5H4NaO5S
Molecular Mass:
199.14 g/mol
Names and Synonyms:
2-Furansulfonic Acid, 5-Formyl-, Sodium Salt (1:1)
2-Furansulfonic acid, 5-formyl-, sodium salt (1:1)
2-Furansulfonic acid, 5-formyl-, sodium salt
Sodium 5-formyl-2-furansulfonate
5-Formyl-2-furansulfonic acid sodium salt
Identifiers:
SMILES:
O=Cc1ccc(S(=O)(=O)O)o1.[Na]
InChI:
InChI=1S/C5H4O5S.Na/c6-3-4-1-2-5(10-4)11(7,8)9;/h1-3H,(H,7,8,9);
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 | 199.14 g/mol | CAS Common Chemistry |
| 199.13899999999998 g/mol | RDKit | |
| 198.967713508 g/mol | RDKit | |
| Canonical SMILES | [Na].O=CC=1OC(=CC1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4O5S.Na/c6-3-4-1-2-5(10-4)11(7,8)9;/h1-3H,(H,7,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=NVEHHZVMTJYIQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Furansulfonic acid, 5-formyl-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 84.58 Ų | RDKit |
| LogP | -0.04200000000000009 | RDKit |
| Molar Refractivity | 39.6641 | RDKit |
