2-[4-(4-propylcyclohexyl)cyclohexyl]-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate
Basic information
- CAS
358732-12-4- Standard SMILES
CCCC1CCC(C2CCC(C3=[S+]CCCS3)CC2)CC1.O=S(=O)([O-])C(F)(F)F- InChIKey
CMXUYHXEDRINTI-UHFFFAOYSA-M- Molecular formula
- C20H33F3O3S3
- Average molar mass
- 474.7 g/mol
- Monoisotopic mass
- 474.15439292
Names & identifiers
- Preferred name
- 2-[4-(4-propylcyclohexyl)cyclohexyl]-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate
- IUPAC
- 2-[4-(4-propylcyclohexyl)cyclohexyl]-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate
Names & synonyms
2-(4-(4-propylcyclohexyl)cyclohexyl)-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate2-[4-(4-propylcyclohexyl)cyclohexyl]-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonateRefChem:1113347DTXSID401356559NS00134203358732-12-44H-1,3-Dithiin-1-ium, 5,6-dihydro-2-[(trans,trans)-4a(2)-propyl[1,1a(2)-bicyclohexyl]-4-yl]-, 1,1,1-trifluoromethanesulfonate (1:1)5,6-Dihydro-2-[trans,trans-4'-propyl(1,1'-bicyclohexyl-4-yl)-4H-1,3-dithiin-1-iumtrifluoromethanesulfonate609-186-3
Database identifiers
- CAS
358732-12-4- PubChem CID
- 165437772
- DTXSID
DTXSID401356559- EC Number
- 609-186-3
Properties
Computed structural properties
- Topological polar surface area
- 91.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 468
Experimental & physicochemical properties
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
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, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 5,6-Dihydro-2-[trans,trans-4'-propyl(1,1'-bicyclohexyl-4-yl)-4H-1,3-dithiin-1-iumtrifluoromethanesulfonate (EC: 609-186-3)
Hazard Classes and CategoriesSkin Corr. 1B (100%)
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Related reactions
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Compound notes
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