[(2,4-dimethylphenyl)-diphenyl-λ4-sulfanyl]-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxidanium

C31H20F15O3S2+ — CID 91803293

IUPAC[(2,4-dimethylphenyl)-diphenyl-λ4-sulfanyl]-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxidanium
SMILESCc1ccc(S([OH+]S(=O)(=O)c2c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F)(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C31H19F15O3S2/c1-16-13-14-20(17(2)15-16)50(18-9-5-3-6-10-18,19-11-7-4-8-12-19)49-51(47,48)26-24(30(41,42)43)22(28(35,36)37)21(27(32,33)34)23(29(38,39)40)25(26)31(44,45)46/h3-15H,1-2H3/p+1
InChIKeyLCSOGUGIGWQHFJ-UHFFFAOYSA-O
MW789.60 g/mol
LogP12.08
Rot. Bonds6

About [(2,4-dimethylphenyl)-diphenyl-λ4-sulfanyl]-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxidanium

[(2,4-dimethylphenyl)-diphenyl-λ4-sulfanyl]-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxidanium (PubChem CID 91803293) has the molecular formula C31H20F15O3S2+ and a molecular weight of 789.60 g/mol. Its IUPAC name is [(2,4-dimethylphenyl)-diphenyl-λ4-sulfanyl]-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxidanium.

Molecular Properties

Compound Name[(2,4-dimethylphenyl)-diphenyl-λ4-sulfanyl]-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxidanium
PubChem CID91803293
Molecular FormulaC31H20F15O3S2+
Molecular Weight789.60 g/mol
Exact Mass789.06
IUPAC Name[(2,4-dimethylphenyl)-diphenyl-λ4-sulfanyl]-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxidanium
SMILESCc1ccc(S([OH+]S(=O)(=O)c2c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F)(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C31H19F15O3S2/c1-16-13-14-20(17(2)15-16)50(18-9-5-3-6-10-18,19-11-7-4-8-12-19)49-51(47,48)26-24(30(41,42)43)22(28(35,36)37)21(27(32,33)34)23(29(38,39)40)25(26)31(44,45)46/h3-15H,1-2H3/p+1
InChIKeyLCSOGUGIGWQHFJ-UHFFFAOYSA-O
XLogP12.08
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.60
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2,4-dimethylphenyl)-diphenyl-λ4-sulfanyl]-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxidanium?
The IUPAC name of [(2,4-dimethylphenyl)-diphenyl-λ4-sulfanyl]-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxidanium (CID 91803293) is [(2,4-dimethylphenyl)-diphenyl-λ4-sulfanyl]-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxidanium.
What is the SMILES notation for [(2,4-dimethylphenyl)-diphenyl-λ4-sulfanyl]-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxidanium?
The canonical SMILES for [(2,4-dimethylphenyl)-diphenyl-λ4-sulfanyl]-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxidanium is Cc1ccc(S([OH+]S(=O)(=O)c2c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F)(c2ccccc2)c2ccccc2)c(C)c1.
What is the InChIKey of [(2,4-dimethylphenyl)-diphenyl-λ4-sulfanyl]-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxidanium?
The InChIKey is LCSOGUGIGWQHFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H19F15O3S2/c1-16-13-14-20(17(2)15-16)50(18-9-5-3-6-10-18,19-11-7-4-8-12-19)49-51(47,48)26-24(30(41,42)43)22(28(35,36)37)21(27(32,33)34)23(29(38,39)40)25(26)31(44,45)46/h3-15H,1-2H3/p+1.
What are the key properties of [(2,4-dimethylphenyl)-diphenyl-λ4-sulfanyl]-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxidanium?
[(2,4-dimethylphenyl)-diphenyl-λ4-sulfanyl]-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxidanium has a molecular weight of 789.60 g/mol, XLogP of 12.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,4-dimethylphenyl)-diphenyl-λ4-sulfanyl]-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxidanium is sourced from PubChem (CID 91803293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).