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1,3-Benzenedicarboxylic Acid, 5-Sulfo-, 1,3-Dimethyl Ester, Sodium Salt (1:1)
CAS: 3965-55-7 | C10H10NaO7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3965-55-7
Molecular Formula:
C10H10NaO7S
Molecular Mass:
297.24 g/mol
Names and Synonyms:
1,3-Benzenedicarboxylic Acid, 5-Sulfo-, 1,3-Dimethyl Ester, Sodium Salt (1:1)
1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1)
Isophthalic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt
1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt
Sodium 3,5-bis(methoxycarbonyl)benzenesulfonate
3,5-Bis(carbomethoxy)benzenesulfonic acid sodium salt
Sodium dimethyl 5-sulfoisophthalate
Dimethyl 5-(sodiosulfo)isophthalate
Dimethyl sodium 5-sulfoisophthalate
Sodium 3,5-di(carbomethoxy)benzenesulfonate
Dimethyl 5-sulfoisophthalate sodium salt
3,5-Di(carbomethoxy)benzenesulfonic acid sodium salt
Dimethyl sulfoisophthalate sodium salt
5-Sulfoisophthalic acid dimethyl ester sodium salt
Sodium 3,5-(dimethoxycarbonyl)benzenesulfonate
Sodium 3,5-bis(carbomethoxy)benzenesulfonate
Sodium 5-sulfoisophthalic acid dimethyl ester
AD 2100T
Ukanol DM Sip
DM Sip
AD 2100
SIPM
Sodium dimethyl 5-sulfonatoisophthalate
Identifiers:
SMILES:
COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)O)c1.[Na]
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);
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 | 297.24 g/mol | CAS Common Chemistry |
| 297.00449294000003 g/mol | RDKit | |
| 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 |
| LogP | 0.12569999999999987 | RDKit |
| Molar Refractivity | 64.68960000000001 | RDKit |
