bis(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium

C28H32F3S+ — CID 163603393

IUPACbis(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
SMILESCc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F3S/c1-19-16-22(28(29,30)31)18-25(17-19)32(23-12-8-20(9-13-23)26(2,3)4)24-14-10-21(11-15-24)27(5,6)7/h8-18H,1-7H3/q+1
InChIKeyXOPJBUMJJAAMLL-UHFFFAOYSA-N
MW457.63 g/mol
LogP8.70
Rot. Bonds3

About bis(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium

bis(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium (PubChem CID 163603393) has the molecular formula C28H32F3S+ and a molecular weight of 457.63 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
PubChem CID163603393
Molecular FormulaC28H32F3S+
Molecular Weight457.63 g/mol
Exact Mass457.22
IUPAC Namebis(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
SMILESCc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F3S/c1-19-16-22(28(29,30)31)18-25(17-19)32(23-12-8-20(9-13-23)26(2,3)4)24-14-10-21(11-15-24)27(5,6)7/h8-18H,1-7H3/q+1
InChIKeyXOPJBUMJJAAMLL-UHFFFAOYSA-N
XLogP8.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.63
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium?
The IUPAC name of bis(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium (CID 163603393) is bis(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium.
What is the SMILES notation for bis(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium?
The canonical SMILES for bis(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium is Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of bis(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium?
The InChIKey is XOPJBUMJJAAMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3S/c1-19-16-22(28(29,30)31)18-25(17-19)32(23-12-8-20(9-13-23)26(2,3)4)24-14-10-21(11-15-24)27(5,6)7/h8-18H,1-7H3/q+1.
What are the key properties of bis(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium?
bis(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium has a molecular weight of 457.63 g/mol, XLogP of 8.70, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium is sourced from PubChem (CID 163603393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).