2,4,6-Tris(1-methylethyl)benzenesulfonyl chloride
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Basic information
- CAS
6553-96-4- Standard SMILES
CC(C)c1cc(C(C)C)c(S(=O)(=O)Cl)c(C(C)C)c1- InChIKey
JAPYIBBSTJFDAK-UHFFFAOYSA-N- Molecular formula
- C15H23ClO2S
- Average molar mass
- 302.9 g/mol
- Monoisotopic mass
- 302.11072866
Names & identifiers
- Preferred name
- 2,4,6-Tris(1-methylethyl)benzenesulfonyl chloride
- IUPAC
- 2,4,6-tri(propan-2-yl)benzenesulfonyl chloride
- English name
- 2,4,6-Triisopropylbenzenesulfonyl chloride
- Molecular formula
- C15H23ClO2S
- Molecular weight
- 302.86
Names & synonyms
2,4,6-Triisopropylbenzenesulfonyl chloride6553-96-42,4,6-Triisopropylbenzenesulphonyl chloride4QZ3QZX6G4NSC-102803DTXSID302158272,4,6-TRIS(1-METHYLETHYL)BENZENESULFONYL CHLORIDERefChem:821302,4,6-TIPBSDTXCID60138318229-479-62,4,6-triisopropylbenzene-1-sulfonyl chloride
Show more names
TPSCLTPS2,4,6-Triisopropylphenylsulfonyl chlorideTIMTEC-BB SBB001244LABOTEST-BB LT00233201TRI ARYL SULFONIUM CHLORIDE
Trisyl chlorideMFCD00007433Benzenesulfonyl chloride, 2,4,6-tris(1-methylethyl)-2,4,6-tri(propan-2-yl)benzenesulfonyl chloride2,4,6-tris(propan-2-yl)benzene-1-sulfonyl chloride2,4,6-TriisopropylbenzenesulfonylchlorideBenzenesulfonyl chloride, 2,4,6-triisopropyl-C15H23ClO2S
Database identifiers
- CAS
6553-96-4- PubChem CID
- 81042
- DTXSID
DTXSID30215827- UNII
- 4QZ3QZX6G4
- EC Number
- 229-479-6
- Nikkaji
- J124.143E
Properties
Computed structural propertiesFilling in
- XLogP
- 5.3
- Topological polar surface area
- 42.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 363
Physicochemical properties
- Melting point
- 92 · 92-94 °C (lit.)
- Boiling point
- 378 C · 378C
- Density
- 1.1012 · 1.1012 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- 50 mg/mL, · ethanol: 50 mg/mL, clear
- form
- Crystalline Solid
- color
- White to slightly beige
- Water Solubility
- decomposes
- Sensitive
- Moisture Sensitive
- BRN
- 1218575 · 1218575
- InChI
- InChI=1S/C15H23ClO2S/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-11H,1-6H3
- InChIKey
- JAPYIBBSTJFDAK-UHFFFAOYSA-N
- SMILES
- C1(S(Cl)(=O)=O)=C(C(C)C)C=C(C(C)C)C=C1C(C)C
- CAS DataBase Reference
- 6553 · 6553-96-4(CAS DataBase Reference)
- FDA UNII
- 4 QZ3QZX6G4 · 4QZ3QZX6G4
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 51 reports by companies from 6 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzenesulfonyl chloride, 2,4,6-tris(1-methylethyl)-
Status: Active Update: 09-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/31763
2,4,6-Triisopropylbenzenesulphonyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- F
- 21
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29049020
- risk_code
- 34-29
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45-27
Chemistry & industry
Applications
Uses2,4,6-Triisopropylbenzenesulfonyl chloride is used for the synthesis of glycerophospholipids as a condensing agent and in the analysis of phosphonolipids in egg yolk by HPLC/MS technique. It acts as a coupling reagent for the synthesis of oligonucleotides and as sulfonates of pyrimidine nucleosides. It also serves as a condensing agent in the synthesis of hydrogen-phosphonate diesters.
Uses2,4,6-Triisopropylbenzenesulfonyl chloride can be used in the analysis of phosphonolipids in eggyolk by HPLC/MS technique. It can also be used to synthesize:Dimeric neomycin-neomycin conjugate with a flexible linker, 2,2′-(ethylenedioxy)bis(ethylamine).Coupling reagents for the synthesis of oligonucleotides.Sulfonates of pyrimidine nucleosides. These sulfonates can be displaced by nucleophiles in the presence of palladium-catalysts.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
73 records
Compound notes
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