About [4-[2-fluoro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate
[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate (PubChem CID 161384051) has the molecular formula C33H22F6O4S3
and a molecular weight of 692.72 g/mol. Its IUPAC name is [4-[2-fluoro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [4-[2-fluoro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate |
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| PubChem CID | 161384051 |
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| Molecular Formula | C33H22F6O4S3 |
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| Molecular Weight | 692.72 g/mol |
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| Exact Mass | 692.06 |
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| IUPAC Name | [4-[2-fluoro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate |
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| SMILES | Cc1ccc(C(=O)c2ccc(Sc3ccc([S+](c4ccc(F)cc4)c4ccc(F)cc4)cc3)c(F)c2)cc1.O=S(=O)([O-])C(F)(F)F |
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| InChI | InChI=1S/C32H22F3OS2.CHF3O3S/c1-21-2-4-22(5-3-21)32(36)23-6-19-31(30(35)20-23)37-26-11-17-29(18-12-26)38(27-13-7-24(33)8-14-27)28-15-9-25(34)10-16-28;2-1(3,4)8(5,6)7/h2-20H,1H3;(H,5,6,7)/q+1;/p-1 |
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| InChIKey | VSCFWEUOQAEWNU-UHFFFAOYSA-M |
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| XLogP | 8.94 |
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| TPSA | 74.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 692.72 |
| LogP ≤ 5 | 8.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-fluoro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of [4-[2-fluoro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate (CID 161384051) is [4-[2-fluoro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-fluoro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for [4-[2-fluoro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate is Cc1ccc(C(=O)c2ccc(Sc3ccc([S+](c4ccc(F)cc4)c4ccc(F)cc4)cc3)c(F)c2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [4-[2-fluoro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is VSCFWEUOQAEWNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H22F3OS2.CHF3O3S/c1-21-2-4-22(5-3-21)32(36)23-6-19-31(30(35)20-23)37-26-11-17-29(18-12-26)38(27-13-7-24(33)8-14-27)28-15-9-25(34)10-16-28;2-1(3,4)8(5,6)7/h2-20H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [4-[2-fluoro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate?
[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 692.72 g/mol, XLogP of 8.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 161384051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).