[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium

C25H20F9S+ — CID 157149244

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium
SMILESCc1cc([S+](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C25H20F9S/c1-13-5-15(3)22(16(4)6-13)35(20-8-14(2)7-17(10-20)23(26,27)28)21-11-18(24(29,30)31)9-19(12-21)25(32,33)34/h5-12H,1-4H3/q+1
InChIKeyRTDNJBFBDRMLLZ-UHFFFAOYSA-N
MW523.48 g/mol
LogP9.07
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium

[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium (PubChem CID 157149244) has the molecular formula C25H20F9S+ and a molecular weight of 523.48 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium
PubChem CID157149244
Molecular FormulaC25H20F9S+
Molecular Weight523.48 g/mol
Exact Mass523.11
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium
SMILESCc1cc([S+](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C25H20F9S/c1-13-5-15(3)22(16(4)6-13)35(20-8-14(2)7-17(10-20)23(26,27)28)21-11-18(24(29,30)31)9-19(12-21)25(32,33)34/h5-12H,1-4H3/q+1
InChIKeyRTDNJBFBDRMLLZ-UHFFFAOYSA-N
XLogP9.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 59.07
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 [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium (CID 157149244) is [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium is Cc1cc([S+](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium?
The InChIKey is RTDNJBFBDRMLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F9S/c1-13-5-15(3)22(16(4)6-13)35(20-8-14(2)7-17(10-20)23(26,27)28)21-11-18(24(29,30)31)9-19(12-21)25(32,33)34/h5-12H,1-4H3/q+1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium?
[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium has a molecular weight of 523.48 g/mol, XLogP of 9.07, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium is sourced from PubChem (CID 157149244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).