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1,3-Benzenedicarboxylic Acid, 5-Sulfo-, Sodium Salt (1:?)
CAS: 7800-91-1 | C8H6NaO7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7800-91-1
Molecular Formula:
C8H6NaO7S
Molecular Mass:
269.19 g/mol
Names and Synonyms:
1,3-Benzenedicarboxylic Acid, 5-Sulfo-, Sodium Salt (1:?)
1,3-Benzenedicarboxylic acid, 5-sulfo-, sodium salt (1:?)
Isophthalic acid, 5-sulfo-, sodium salt
1,3-Benzenedicarboxylic acid, 5-sulfo-, sodium salt
5-Sulfoisophthalic acid sodium salt
Identifiers:
SMILES:
O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1.[Na]
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);
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 | 269.19 g/mol | CAS Common Chemistry |
| 269.186 g/mol | RDKit | |
| 268.97319281200004 g/mol | RDKit | |
| 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 | 1,3-Benzenedicarboxylic acid, 5-sulfo-, sodium salt (1:?) | 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 |
| LogP | -0.05109999999999976 | RDKit |
| Molar Refractivity | 55.9292 | RDKit |
