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

C37H23ClF12O5S3 — CID 139989821

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

[[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139989821) has the molecular formula C37H23ClF12O5S3 and a molecular weight of 907.22 g/mol. Its IUPAC name is [[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: [[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 139989821
• Molecular Formula: C37H23ClF12O5S3
• Molecular Weight: 907.22 g/mol
• Exact Mass: 906.02
• IUPAC Name: [[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(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(Cl)c(C(=O)c4ccccc4)c3)cc2)c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C37H23ClF12O5S3/c1-54-24-9-16-28(17-10-24)57(27-14-7-23(8-15-27)33(39,40)41,55-58(52,53)37(49,50)35(44,45)34(42,43)36(46,47)48)29-18-11-25(12-19-29)56-26-13-20-31(38)30(21-26)32(51)22-5-3-2-4-6-22/h2-21H,1H3
• InChIKey: GPXHBZZNZSGLHG-UHFFFAOYSA-N
• XLogP: 12.72
• 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	907.22
LogP ≤ 5	12.72
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-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of [[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139989821) is [[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(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-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for [[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(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(Cl)c(C(=O)c4ccccc4)c3)cc2)c2ccc(C(F)(F)F)cc2)cc1.

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

The InChIKey is GPXHBZZNZSGLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23ClF12O5S3/c1-54-24-9-16-28(17-10-24)57(27-14-7-23(8-15-27)33(39,40)41,55-58(52,53)37(49,50)35(44,45)34(42,43)36(46,47)48)29-18-11-25(12-19-29)56-26-13-20-31(38)30(21-26)32(51)22-5-3-2-4-6-22/h2-21H,1H3.

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

[[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 907.22 g/mol, XLogP of 12.72, 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-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 139989821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).