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Dibudinic Acid
CAS: 14992-59-7 | C18H24NaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14992-59-7
Molecular Formula:
C18H24NaO3S
Molecular Mass:
343.44 g/mol
Names and Synonyms:
Dibudinic Acid
1-Naphthalenesulfonic acid, 2,6-bis(1,1-dimethylethyl)-, sodium salt (1:1)
1-Naphthalenesulfonic acid, 2,6-di-tert-butyl-, sodium salt
1-Naphthalenesulfonic acid, 2,6-bis(1,1-dimethylethyl)-, sodium salt
Sodium dibunate
Sodium 2,6-di-tert-butyl-1-naphthalenesulfonate
Becantal
Becantex
L 1633l
1633 Labaz
Keuten
Linctussal
Dibunafon
Sodium 2,6-di-tert-butyl-naphthalene sulfonate
Identifiers:
SMILES:
CC(C)(C)c1ccc2c(S(=O)(=O)O)c(C(C)(C)C)ccc2c1.[Na]
InChI:
InChI=1S/C18H24O3S.Na/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21;/h7-11H,1-6H3,(H,19,20,21);
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 | 343.44 g/mol | CAS Common Chemistry |
| 343.444 g/mol | RDKit | |
| 343.134384908 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dibudinic_acid | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)(O)C1=C2C=CC(=CC2=CC=C1C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H24O3S.Na/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21;/h7-11H,1-6H3,(H,19,20,21); | CAS Common Chemistry |
| InChI Key | InChIKey=KMRZPPDXZYJEPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Naphthalenesulfonic acid, 2,6-bis(1,1-dimethylethyl)-, sodium salt (1:1) | CAS Common Chemistry |
| Dibudinic acid | CAS Common Chemistry | |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 4.3007000000000035 | RDKit |
| Molar Refractivity | 96.91660000000006 | RDKit |
