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Bensultap
CAS: 17606-31-4 | C17H21NO4S4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17606-31-4
Molecular Formula:
C17H21NO4S4
Molecular Mass:
431.63 g/mol
Names and Synonyms:
Bensultap
Benzenesulfonothioic acid, S1,S1′-[2-(dimethylamino)-1,3-propanediyl] ester
Benzenesulfonic acid, thio-, S,S′-[2-(dimethylamino)trimethylene] ester
Benzenesulfonothioic acid, S,S′-[2-(dimethylamino)-1,3-propanediyl] ester
1,3-Bis(phenylsulfonylthio)-2-(N,N-dimethylamino)propane
TI 78
TI 1671
Bancol
Ruban
Victenon
ZZ-Doricida
Bensultap
Identifiers:
SMILES:
CN(C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3
Key Properties
Melting Point
83.5 °C
CAS Common Chemistry
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 | 431.63 g/mol | CAS Common Chemistry |
| 431.62600000000015 g/mol | RDKit | |
| 431.035342152 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(SCC(N(C)C)CSS(=O)(=O)C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YFXPPSKYMBTNAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83.5 °C | CAS Common Chemistry |
| Name | Bensultap | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 71.52000000000001 Ų | RDKit |
| LogP | 3.160800000000002 | RDKit |
| Molar Refractivity | 109.64660000000003 | RDKit |
