Back to Search
Molecule
2,3-Dihydro-2,2,4,6,7-Pentamethyl-5-Benzofuransulfonyl Chloride
CAS: 154445-78-0 · C13H17ClO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 154445-78-0
- Molecular Formula
- C13H17ClO3S
- Molecular Mass
- 288.80 g/mol
Identifiers
CAS Registry Number
154445-78-0
SMILES
Cc1c(C)c(S(=O)(=O)Cl)c(C)c2c1OC(C)(C)C2
InChI Key
HLJKUZUILACRPQ-UHFFFAOYSA-N
InChI
InChI=1S/C13H17ClO3S/c1-7-8(2)12(18(14,15)16)9(3)10-6-13(4,5)17-11(7)10/h6H2,1-5H3
Names and Synonyms
- 2,3-Dihydro-2,2,4,6,7-Pentamethyl-5-Benzofuransulfonyl Chloride Synonym
- 5-Benzofuransulfonyl chloride, 2,3-dihydro-2,2,4,6,7-pentamethyl- Synonym
- 2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonyl chloride Synonym
- 2,2,4,6,7-Pentamethyldihydrobenzofuran-5-sulfonyl chloride Synonym
- (2,2,4,6,7-Pentamethyl-2,3-dihydrobenzofuran-5-yl)sulfonyl chloride Synonym
- 2,2,4,6,7-Pentamethyl-2,3-dihydrobenzofuran-5-sulfonyl chloride Synonym
- 2,2,4,6,7-Pentamethyl-3H-1-benzofuran-5-sulfonyl chloride Synonym
- 2,2,4,6,7-Pentamethyl-2,3-dihydro-1-benzofuran-5-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.80 g/mol | CAS Common Chemistry |
| 288.79600000000005 g/mol | RDKit | |
| 288.796 g/mol | RDKit | |
| 288.786 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C=1C(=C(C=2OC(C)(C)CC2C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H17ClO3S/c1-7-8(2)12(18(14,15)16)9(3)10-6-13(4,5)17-11(7)10/h6H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HLJKUZUILACRPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 3.252860000000002 | RDKit |
| 3.2529 | RDKit | |
| Molar Refractivity | 72.10280000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 288.058693084 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 = 288.80 g/mol. Edit any field — others recompute live.
