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Tppts
CAS: 63995-70-0 | C18H15Na3O9PS3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63995-70-0
Molecular Formula:
C18H15Na3O9PS3
Molecular Mass:
571.45 g/mol
Names and Synonyms:
Tppts
Benzenesulfonic acid, 3,3′,3′′-phosphinidynetris-, sodium salt (1:3)
3,3′,3′′-Phosphinidynetris[benzenesulfonic acid] trisodium salt
Trisodium tris(m-sulfophenyl)phosphine
Benzenesulfonic acid, 3,3′,3′′-phosphinidynetris-, trisodium salt
Tris(m-sulfophenyl)phosphine trisodium salt
Tris(3-sulfophenyl)phosphine trisodium salt
Triphenylphosphine-m-trisulfonic acid trisodium salt
TPPTS
Trisodium tris(3-sulfonatophenyl)phosphine
Trisodium tris(m-sulfonatophenyl)phosphine
Identifiers:
SMILES:
O=S(=O)(O)c1cccc(P(c2cccc(S(=O)(=O)O)c2)c2cccc(S(=O)(=O)O)c2)c1.[Na].[Na].[Na]
InChI:
InChI=1S/C18H15O9PS3.3Na/c19-29(20,21)16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30(22,23)24)15-6-3-9-18(12-15)31(25,26)27;;;/h1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;
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 | 571.45 g/mol | CAS Common Chemistry |
| 571.4540000000002 g/mol | RDKit | |
| 570.9308895299998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/TPPTS | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=CC=C(C1)P(C2=CC=CC(=C2)S(=O)(=O)O)C3=CC=CC(=C3)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C18H15O9PS3.3Na/c19-29(20,21)16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30(22,23)24)15-6-3-9-18(12-15)31(25,26)27;;;/h1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27);;; | CAS Common Chemistry |
| InChI Key | InChIKey=DDFNIWBATAORBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 3,3′,3′′-phosphinidynetris-, sodium salt (1:3) | CAS Common Chemistry |
| TPPTS | CAS Common Chemistry | |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 163.10999999999999 Ų | RDKit |
| LogP | 0.04250000000000037 | RDKit |
| Molar Refractivity | 131.8538 | RDKit |
