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

C37H23ClF12O5S3 — CID 139989894

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

[[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139989894) has the molecular formula C37H23ClF12O5S3 and a molecular weight of 907.22 g/mol. Its IUPAC name is [[4-(2-benzoyl-3-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-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 139989894
• Molecular Formula: C37H23ClF12O5S3
• Molecular Weight: 907.22 g/mol
• Exact Mass: 906.02
• IUPAC Name: [[4-(2-benzoyl-3-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(Sc3cccc(Cl)c3C(=O)c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C37H23ClF12O5S3/c1-54-24-12-18-27(19-13-24)57(26-16-10-23(11-17-26)33(39,40)41,55-58(52,53)37(49,50)35(44,45)34(42,43)36(46,47)48)28-20-14-25(15-21-28)56-30-9-5-8-29(38)31(30)32(51)22-6-3-2-4-7-22/h2-21H,1H3
• InChIKey: AVBIHSYKTSNYFP-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-(2-benzoyl-3-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-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139989894) is [[4-(2-benzoyl-3-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-(2-benzoyl-3-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-(2-benzoyl-3-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(Sc3cccc(Cl)c3C(=O)c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1.

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

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

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

[[4-(2-benzoyl-3-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-(2-benzoyl-3-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 139989894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).