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Molecule
Pentamethylbenzenesulfonyl Chloride
CAS: 52499-94-2 · C11H15ClO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52499-94-2
- Molecular Formula
- C11H15ClO2S
- Molecular Mass
- 246.76 g/mol
Identifiers
CAS Registry Number
52499-94-2
SMILES
Cc1c(C)c(C)c(S(=O)(=O)Cl)c(C)c1C
InChI Key
VDBXRBKVRRJRRW-UHFFFAOYSA-N
InChI
InChI=1S/C11H15ClO2S/c1-6-7(2)9(4)11(15(12,13)14)10(5)8(6)3/h1-5H3
Names and Synonyms
- Pentamethylbenzenesulfonyl Chloride Common Name
- Benzenesulfonyl chloride, 2,3,4,5,6-pentamethyl- Synonym
- Benzenesulfonyl chloride, pentamethyl- Synonym
- 2,3,4,5,6-Pentamethylbenzenesulfonyl chloride Synonym
- Pentamethylbenzenesulfonyl chloride Synonym
- Pentamethylphenylsulfonyl chloride Synonym
- 2,3,4,5,6-Pentamethylbenzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.76 g/mol | CAS Common Chemistry |
| 246.75899999999996 g/mol | RDKit | |
| 246.759 g/mol | RDKit | |
| 246.749 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C=1C(=C(C(=C(C1C)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15ClO2S/c1-6-7(2)9(4)11(15(12,13)14)10(5)8(6)3/h1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VDBXRBKVRRJRRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentamethylbenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.156200000000002 | RDKit |
| 3.1562 | RDKit | |
| Molar Refractivity | 63.16580000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 246.0481284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 246.76 g/mol. Edit any field — others recompute live.
