[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate

C39H27F5O5S3 — CID 139989828

About [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate

[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate (PubChem CID 139989828) has the molecular formula C39H27F5O5S3 and a molecular weight of 766.83 g/mol. Its IUPAC name is [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
• PubChem CID: 139989828
• Molecular Formula: C39H27F5O5S3
• Molecular Weight: 766.83 g/mol
• Exact Mass: 766.09
• IUPAC Name: [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
• SMILES: COc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(Sc3cccc(C(=O)c4ccccc4)c3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1
• InChI: InChI=1S/C39H27F5O5S3/c1-24-11-17-32(18-12-24)52(46,47)49-51(30-19-13-27(48-2)14-20-30,39-36(43)34(41)33(40)35(42)37(39)44)31-21-15-28(16-22-31)50-29-10-6-9-26(23-29)38(45)25-7-4-3-5-8-25/h3-23H,1-2H3
• InChIKey: RCGJMRIMZRBXJX-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 69.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.83
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?

The IUPAC name of [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate (CID 139989828) is [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?

The canonical SMILES for [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate is COc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(Sc3cccc(C(=O)c4ccccc4)c3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1.

What is the InChIKey of [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?

The InChIKey is RCGJMRIMZRBXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27F5O5S3/c1-24-11-17-32(18-12-24)52(46,47)49-51(30-19-13-27(48-2)14-20-30,39-36(43)34(41)33(40)35(42)37(39)44)31-21-15-28(16-22-31)50-29-10-6-9-26(23-29)38(45)25-7-4-3-5-8-25/h3-23H,1-2H3.

What are the key properties of [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?

[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate has a molecular weight of 766.83 g/mol, XLogP of 10.68, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139989828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).