1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylsulfanylimidazol-1-ium;trifluoromethanesulfonate

C29H39F3N2O3S2 — CID 139170077

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylsulfanylimidazol-1-ium;trifluoromethanesulfonate
SMILESCSc1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H39N2S.CHF3O3S/c1-18(2)22-12-10-13-23(19(3)4)26(22)29-16-17-30(28(29)31-9)27-24(20(5)6)14-11-15-25(27)21(7)8;2-1(3,4)8(5,6)7/h10-21H,1-9H3;(H,5,6,7)/q+1;/p-1
InChIKeyKLYQJYIYLFVLPE-UHFFFAOYSA-M
MW584.77 g/mol
LogP8.02
Rot. Bonds7

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylsulfanylimidazol-1-ium;trifluoromethanesulfonate

1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylsulfanylimidazol-1-ium;trifluoromethanesulfonate (PubChem CID 139170077) has the molecular formula C29H39F3N2O3S2 and a molecular weight of 584.77 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylsulfanylimidazol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylsulfanylimidazol-1-ium;trifluoromethanesulfonate
PubChem CID139170077
Molecular FormulaC29H39F3N2O3S2
Molecular Weight584.77 g/mol
Exact Mass584.24
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylsulfanylimidazol-1-ium;trifluoromethanesulfonate
SMILESCSc1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H39N2S.CHF3O3S/c1-18(2)22-12-10-13-23(19(3)4)26(22)29-16-17-30(28(29)31-9)27-24(20(5)6)14-11-15-25(27)21(7)8;2-1(3,4)8(5,6)7/h10-21H,1-9H3;(H,5,6,7)/q+1;/p-1
InChIKeyKLYQJYIYLFVLPE-UHFFFAOYSA-M
XLogP8.02
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-Diisopropylphenyl)imidazole
CID 15879265
2-methylbenzyl 1-phenyl-1H-imidazol-2-yl sulfide
CID 1477494
4-ethylbenzyl 1-phenyl-1H-imidazol-2-yl sulfide
CID 1477535
1-Phenyl-2-[[4-(trifluoromethyl)phenyl]methylthio]imidazole
CID 3696046
US9725436, Entry 12
CID 121481875
US9725436, Entry 11
CID 121481900
1,3-Bis(2,6-diisopropylphenyl)imidazolium chloride
CID 2734913
1-(difluoromethylsulfonyl)-4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine
CID 145962564
2-(phenethylsulfanyl)-1-phenyl-1H-imidazole
CID 1477534
US9725436, Entry 16
CID 138403335
2-Chloro-1,3-bis(2,6-diisopropylphenyl)-1H-imidazol-3-ium chloride
CID 71463958
AlkylFluor(TM)
CID 124203184

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylsulfanylimidazol-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylsulfanylimidazol-1-ium;trifluoromethanesulfonate (CID 139170077) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylsulfanylimidazol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylsulfanylimidazol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylsulfanylimidazol-1-ium;trifluoromethanesulfonate is CSc1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylsulfanylimidazol-1-ium;trifluoromethanesulfonate?
The InChIKey is KLYQJYIYLFVLPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H39N2S.CHF3O3S/c1-18(2)22-12-10-13-23(19(3)4)26(22)29-16-17-30(28(29)31-9)27-24(20(5)6)14-11-15-25(27)21(7)8;2-1(3,4)8(5,6)7/h10-21H,1-9H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylsulfanylimidazol-1-ium;trifluoromethanesulfonate?
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylsulfanylimidazol-1-ium;trifluoromethanesulfonate has a molecular weight of 584.77 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylsulfanylimidazol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 139170077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).