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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
Identifiers
CAS Registry Number
31795-44-5
SMILES
O=Cc1ccc(S(=O)(=O)O)o1.[Na]
InChI Key
NVEHHZVMTJYIQT-UHFFFAOYSA-N
InChI
InChI=1S/C5H4O5S.Na/c6-3-4-1-2-5(10-4)11(7,8)9;/h1-3H,(H,7,8,9);
Names and Synonyms
- 2-Furansulfonic Acid, 5-Formyl-, Sodium Salt (1:1) Systematic Name
- 2-Furansulfonic acid, 5-formyl-, sodium salt (1:1) Synonym
- 2-Furansulfonic acid, 5-formyl-, sodium salt Synonym
- Sodium 5-formyl-2-furansulfonate Synonym
- 5-Formyl-2-furansulfonic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.14 g/mol | CAS Common Chemistry |
| 199.13899999999998 g/mol | RDKit | |
| 199.139 g/mol | RDKit | |
| 200.14 g/mol | chempirical lib | |
| 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 |
| -0.042 | RDKit | |
| Molar Refractivity | 39.6641 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 198.967713508 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.
