Back to Search
Molecule
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
Identifiers
CAS Registry Number
17606-31-4
SMILES
CN(C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1
InChI Key
YFXPPSKYMBTNAV-UHFFFAOYSA-N
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
Names and Synonyms
- Bensultap Synonym
- Benzenesulfonothioic acid, S1,S1′-[2-(dimethylamino)-1,3-propanediyl] ester Synonym
- Benzenesulfonic acid, thio-, S,S′-[2-(dimethylamino)trimethylene] ester Synonym
- Benzenesulfonothioic acid, S,S′-[2-(dimethylamino)-1,3-propanediyl] ester Synonym
- 1,3-Bis(phenylsulfonylthio)-2-(N,N-dimethylamino)propane Synonym
- TI 78 Synonym
- TI 1671 Synonym
- Bancol Synonym
- Ruban Synonym
- Victenon Synonym
- ZZ-Doricida Synonym
- Bensultap Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 431.63 g/mol | CAS Common Chemistry |
| 431.62600000000015 g/mol | RDKit | |
| 431.626 g/mol | RDKit | |
| 431.598 g/mol | chempirical lib | |
| 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 |
| 71.52 Ų | RDKit | |
| LogP | 3.160800000000002 | RDKit |
| 3.1608 | RDKit | |
| Molar Refractivity | 109.64660000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 431.035342152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 431.63 g/mol. Edit any field — others recompute live.
