2,2-bis-(4-methylphenyl)sulfonyl-4,5-bis(trifluoromethyl)-1,3-dihydroisoindol-2-ium

C24H20F6NO4S2+ — CID 54536715

IUPAC2,2-bis-(4-methylphenyl)sulfonyl-4,5-bis(trifluoromethyl)-1,3-dihydroisoindol-2-ium
SMILESCc1ccc(S(=O)(=O)[N+]2(S(=O)(=O)c3ccc(C)cc3)Cc3ccc(C(F)(F)F)c(C(F)(F)F)c3C2)cc1
InChIInChI=1S/C24H20F6NO4S2/c1-15-3-8-18(9-4-15)36(32,33)31(37(34,35)19-10-5-16(2)6-11-19)13-17-7-12-21(23(25,26)27)22(20(17)14-31)24(28,29)30/h3-12H,13-14H2,1-2H3/q+1
InChIKeyUMSGONMYWMLYEG-UHFFFAOYSA-N
MW564.55 g/mol
LogP5.95
Rot. Bonds4

About 2,2-bis-(4-methylphenyl)sulfonyl-4,5-bis(trifluoromethyl)-1,3-dihydroisoindol-2-ium

2,2-bis-(4-methylphenyl)sulfonyl-4,5-bis(trifluoromethyl)-1,3-dihydroisoindol-2-ium (PubChem CID 54536715) has the molecular formula C24H20F6NO4S2+ and a molecular weight of 564.55 g/mol. Its IUPAC name is 2,2-bis-(4-methylphenyl)sulfonyl-4,5-bis(trifluoromethyl)-1,3-dihydroisoindol-2-ium.

Molecular Properties

Compound Name2,2-bis-(4-methylphenyl)sulfonyl-4,5-bis(trifluoromethyl)-1,3-dihydroisoindol-2-ium
PubChem CID54536715
Molecular FormulaC24H20F6NO4S2+
Molecular Weight564.55 g/mol
Exact Mass564.07
IUPAC Name2,2-bis-(4-methylphenyl)sulfonyl-4,5-bis(trifluoromethyl)-1,3-dihydroisoindol-2-ium
SMILESCc1ccc(S(=O)(=O)[N+]2(S(=O)(=O)c3ccc(C)cc3)Cc3ccc(C(F)(F)F)c(C(F)(F)F)c3C2)cc1
InChIInChI=1S/C24H20F6NO4S2/c1-15-3-8-18(9-4-15)36(32,33)31(37(34,35)19-10-5-16(2)6-11-19)13-17-7-12-21(23(25,26)27)22(20(17)14-31)24(28,29)30/h3-12H,13-14H2,1-2H3/q+1
InChIKeyUMSGONMYWMLYEG-UHFFFAOYSA-N
XLogP5.95
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonyl-1,3-dihydroisoindole
CID 24885251
2-(Benzenesulfonyl)-5-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole
CID 155543192
2-(Benzenesulfonyl)-4-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole
CID 155551102
2-(Benzenesulfonyl)-4-(1-ethylpiperidin-4-yl)-1,3-dihydroisoindole
CID 155554569
2-(Benzenesulfonyl)-4-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole
CID 155555238
2-(Benzenesulfonyl)-5-(1-ethylpiperidin-4-yl)-1,3-dihydroisoindole
CID 155561219
2-(Benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole
CID 155566829
2-Tosylisoindoline
CID 259899
(3R)-1-benzyl-3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine
CID 118208171
(1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole
CID 53356256
1-[(4-Fluorophenyl)methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 60167219
[6-Fluoro-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]-trimethylsilane
CID 101541094

Frequently Asked Questions

What is the IUPAC name of 2,2-bis-(4-methylphenyl)sulfonyl-4,5-bis(trifluoromethyl)-1,3-dihydroisoindol-2-ium?
The IUPAC name of 2,2-bis-(4-methylphenyl)sulfonyl-4,5-bis(trifluoromethyl)-1,3-dihydroisoindol-2-ium (CID 54536715) is 2,2-bis-(4-methylphenyl)sulfonyl-4,5-bis(trifluoromethyl)-1,3-dihydroisoindol-2-ium.
What is the SMILES notation for 2,2-bis-(4-methylphenyl)sulfonyl-4,5-bis(trifluoromethyl)-1,3-dihydroisoindol-2-ium?
The canonical SMILES for 2,2-bis-(4-methylphenyl)sulfonyl-4,5-bis(trifluoromethyl)-1,3-dihydroisoindol-2-ium is Cc1ccc(S(=O)(=O)[N+]2(S(=O)(=O)c3ccc(C)cc3)Cc3ccc(C(F)(F)F)c(C(F)(F)F)c3C2)cc1.
What is the InChIKey of 2,2-bis-(4-methylphenyl)sulfonyl-4,5-bis(trifluoromethyl)-1,3-dihydroisoindol-2-ium?
The InChIKey is UMSGONMYWMLYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6NO4S2/c1-15-3-8-18(9-4-15)36(32,33)31(37(34,35)19-10-5-16(2)6-11-19)13-17-7-12-21(23(25,26)27)22(20(17)14-31)24(28,29)30/h3-12H,13-14H2,1-2H3/q+1.
What are the key properties of 2,2-bis-(4-methylphenyl)sulfonyl-4,5-bis(trifluoromethyl)-1,3-dihydroisoindol-2-ium?
2,2-bis-(4-methylphenyl)sulfonyl-4,5-bis(trifluoromethyl)-1,3-dihydroisoindol-2-ium has a molecular weight of 564.55 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis-(4-methylphenyl)sulfonyl-4,5-bis(trifluoromethyl)-1,3-dihydroisoindol-2-ium is sourced from PubChem (CID 54536715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).