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Molecule
1,3-Benzenedicarboxylic Acid, 5-Sulfo-, Sodium Salt (1:?)
CAS: 7800-91-1 · C8H6NaO7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7800-91-1
- Molecular Formula
- C8H6NaO7S
- Molecular Mass
- 269.19 g/mol
Identifiers
CAS Registry Number
7800-91-1
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
- 1,3-Benzenedicarboxylic Acid, 5-Sulfo-, Sodium Salt (1:?) Systematic Name
- 1,3-Benzenedicarboxylic acid, 5-sulfo-, sodium salt (1:?) Synonym
- Isophthalic acid, 5-sulfo-, sodium salt Synonym
- 1,3-Benzenedicarboxylic acid, 5-sulfo-, sodium salt Synonym
- 5-Sulfoisophthalic acid sodium salt 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 | 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 |
| 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 269.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6NaO7S.
