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Molecule
1,3-Benzenedicarboxylic Acid, 5-Sulfo-, 1,3-Dimethyl Ester, Sodium Salt (1:1)
CAS: 3965-55-7 · C10H10NaO7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3965-55-7
- Molecular Formula
- C10H10NaO7S
- Molecular Mass
- 297.24 g/mol
Identifiers
CAS Registry Number
3965-55-7
SMILES
COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)O)c1.[Na]
InChI Key
YYYWHHMCKHITRA-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);
Names and Synonyms
- 1,3-Benzenedicarboxylic Acid, 5-Sulfo-, 1,3-Dimethyl Ester, Sodium Salt (1:1) Synonym
- 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1) Synonym
- Isophthalic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt Synonym
- 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt Synonym
- Sodium 3,5-bis(methoxycarbonyl)benzenesulfonate Synonym
- 3,5-Bis(carbomethoxy)benzenesulfonic acid sodium salt Synonym
- Sodium dimethyl 5-sulfoisophthalate Synonym
- Dimethyl 5-(sodiosulfo)isophthalate Synonym
- Dimethyl sodium 5-sulfoisophthalate Synonym
- Sodium 3,5-di(carbomethoxy)benzenesulfonate Synonym
- Dimethyl 5-sulfoisophthalate sodium salt Synonym
- 3,5-Di(carbomethoxy)benzenesulfonic acid sodium salt Synonym
- Dimethyl sulfoisophthalate sodium salt Synonym
- 5-Sulfoisophthalic acid dimethyl ester sodium salt Synonym
- Sodium 3,5-(dimethoxycarbonyl)benzenesulfonate Synonym
- Sodium 3,5-bis(carbomethoxy)benzenesulfonate Synonym
- Sodium 5-sulfoisophthalic acid dimethyl ester Synonym
- AD 2100T Synonym
- Ukanol DM Sip Synonym
- DM Sip Synonym
- AD 2100 Synonym
- SIPM Synonym
- Sodium dimethyl 5-sulfonatoisophthalate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.24 g/mol | CAS Common Chemistry |
| 298.241 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(OC)C=1C=C(C=C(C1)S(=O)(=O)O)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15); | CAS Common Chemistry |
| InChI Key | InChIKey=YYYWHHMCKHITRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.97000000000001 Ų | RDKit |
| 106.97 Ų | RDKit | |
| LogP | 0.12569999999999987 | RDKit |
| 0.1257 | RDKit | |
| Molar Refractivity | 64.68960000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 297.00449294000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 297.24 g/mol. Edit any field — others recompute live.
