Back to Search
Molecule
5-Sodiosulfoisophthalic Acid
CAS: 6362-79-4 · C8H6NaO7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6362-79-4
- Molecular Formula
- C8H6NaO7S
- Molecular Mass
- 269.19 g/mol
Identifiers
CAS Registry Number
6362-79-4
SMILES
O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1.[Na]
InChI Key
QOOLLUNRNXQIQF-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O7S.Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);
Names and Synonyms
- 5-Sodiosulfoisophthalic Acid Systematic Name
- 1,3-Benzenedicarboxylic acid, 5-sulfo-, sodium salt (1:1) Synonym
- Isophthalic acid, 5-sulfo-, monosodium salt Synonym
- 1,3-Benzenedicarboxylic acid, 5-sulfo-, monosodium salt Synonym
- Isophthalic acid, 5-sulfo-, 5-sodium salt Synonym
- Sodium 3,5-dicarboxybenzenesulfonate Synonym
- Monosodium 1,3-dicarboxybenzene-5-sulfonate Synonym
- 5-Sodiosulfoisophthalic acid Synonym
- Sodium 5-sulfoisophthalic acid Synonym
- Monosodium 5-sulfoisophthalate Synonym
- 5-Sulfoisophthalic acid monosodium salt Synonym
- Sodium 5-sulfoisophthalate Synonym
- Delion HS Synonym
- Sodium 3,5-dicarboxybenzene-1-sulfonate Synonym
- Sulfoisophthalic acid sodium salt Synonym
- Monosodium 5-sulfatoisophthalate Synonym
- 5-Sulfo-1,3-benzenedicarboxylic acid sodium salt Synonym
- Sodium 5-sulfonatoisophthalate Synonym
- Monosodium 5-sulfoisophthalic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.19 g/mol | CAS Common Chemistry |
| 269.186 g/mol | RDKit | |
| 270.187 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C=1C=C(C=C(C1)S(=O)(=O)O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O7S.Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15); | CAS Common Chemistry |
| InChI Key | InChIKey=QOOLLUNRNXQIQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Sodiosulfoisophthalic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 128.96999999999997 Ų | RDKit |
| 128.97 Ų | RDKit | |
| LogP | -0.05109999999999976 | RDKit |
| -0.0511 | RDKit | |
| Molar Refractivity | 55.9292 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 268.97319281200004 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 = 269.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6NaO7S.
