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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
Names and Synonyms:
2,3-Dihydro-2,2,4,6,7-Pentamethyl-5-Benzofuransulfonyl Chloride
5-Benzofuransulfonyl chloride, 2,3-dihydro-2,2,4,6,7-pentamethyl-
2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonyl chloride
2,2,4,6,7-Pentamethyldihydrobenzofuran-5-sulfonyl chloride
(2,2,4,6,7-Pentamethyl-2,3-dihydrobenzofuran-5-yl)sulfonyl chloride
2,2,4,6,7-Pentamethyl-2,3-dihydrobenzofuran-5-sulfonyl chloride
2,2,4,6,7-Pentamethyl-3H-1-benzofuran-5-sulfonyl chloride
2,2,4,6,7-Pentamethyl-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
Identifiers:
SMILES:
Cc1c(C)c(S(=O)(=O)Cl)c(C)c2c1OC(C)(C)C2
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
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 | 288.80 g/mol | CAS Common Chemistry |
| 288.79600000000005 g/mol | RDKit | |
| 288.058693084 g/mol | RDKit | |
| 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 |
| LogP | 3.252860000000002 | RDKit |
| Molar Refractivity | 72.10280000000004 | RDKit |
