bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium

C22H20F3O4S3+ — CID 157242036

IUPACbis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
SMILESCc1cc([S+](c2cccc(S(C)(=O)=O)c2)c2cccc(S(C)(=O)=O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3O4S3/c1-15-10-16(22(23,24)25)12-19(11-15)30(17-6-4-8-20(13-17)31(2,26)27)18-7-5-9-21(14-18)32(3,28)29/h4-14H,1-3H3/q+1
InChIKeyZRUVFLWUYFHONO-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.92
Rot. Bonds5

About bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium

bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium (PubChem CID 157242036) has the molecular formula C22H20F3O4S3+ and a molecular weight of 501.59 g/mol. Its IUPAC name is bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium.

Molecular Properties

Compound Namebis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
PubChem CID157242036
Molecular FormulaC22H20F3O4S3+
Molecular Weight501.59 g/mol
Exact Mass501.05
IUPAC Namebis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
SMILESCc1cc([S+](c2cccc(S(C)(=O)=O)c2)c2cccc(S(C)(=O)=O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3O4S3/c1-15-10-16(22(23,24)25)12-19(11-15)30(17-6-4-8-20(13-17)31(2,26)27)18-7-5-9-21(14-18)32(3,28)29/h4-14H,1-3H3/q+1
InChIKeyZRUVFLWUYFHONO-UHFFFAOYSA-N
XLogP4.92
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium?
The IUPAC name of bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium (CID 157242036) is bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium.
What is the SMILES notation for bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium?
The canonical SMILES for bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium is Cc1cc([S+](c2cccc(S(C)(=O)=O)c2)c2cccc(S(C)(=O)=O)c2)cc(C(F)(F)F)c1.
What is the InChIKey of bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium?
The InChIKey is ZRUVFLWUYFHONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3O4S3/c1-15-10-16(22(23,24)25)12-19(11-15)30(17-6-4-8-20(13-17)31(2,26)27)18-7-5-9-21(14-18)32(3,28)29/h4-14H,1-3H3/q+1.
What are the key properties of bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium?
bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium has a molecular weight of 501.59 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium is sourced from PubChem (CID 157242036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).