[[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C38H26F12O5S3 — CID 139989868

About [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139989868) has the molecular formula C38H26F12O5S3 and a molecular weight of 886.80 g/mol. Its IUPAC name is [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 139989868
• Molecular Formula: C38H26F12O5S3
• Molecular Weight: 886.80 g/mol
• Exact Mass: 886.08
• IUPAC Name: [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: COc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(Sc3ccc(C)c(C(=O)c4ccccc4)c3)cc2)c2ccccc2C(F)(F)F)cc1
• InChI: InChI=1S/C38H26F12O5S3/c1-23-12-15-27(22-30(23)33(51)24-8-4-3-5-9-24)56-26-16-20-29(21-17-26)57(28-18-13-25(54-2)14-19-28,32-11-7-6-10-31(32)34(39,40)41)55-58(52,53)38(49,50)36(44,45)35(42,43)37(46,47)48/h3-22H,1-2H3
• InChIKey: UUNHFUPAILSCQM-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 69.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.80
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139989868) is [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(Sc3ccc(C)c(C(=O)c4ccccc4)c3)cc2)c2ccccc2C(F)(F)F)cc1.

What is the InChIKey of [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is UUNHFUPAILSCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26F12O5S3/c1-23-12-15-27(22-30(23)33(51)24-8-4-3-5-9-24)56-26-16-20-29(21-17-26)57(28-18-13-25(54-2)14-19-28,32-11-7-6-10-31(32)34(39,40)41)55-58(52,53)38(49,50)36(44,45)35(42,43)37(46,47)48/h3-22H,1-2H3.

What are the key properties of [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

[[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 886.80 g/mol, XLogP of 12.37, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 139989868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).