[[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate

C32H19ClF6O6S2 — CID 139989878

About [[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate

[[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate (PubChem CID 139989878) has the molecular formula C32H19ClF6O6S2 and a molecular weight of 713.07 g/mol. Its IUPAC name is [[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate.

Molecular Properties

• Compound Name: [[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate
• PubChem CID: 139989878
• Molecular Formula: C32H19ClF6O6S2
• Molecular Weight: 713.07 g/mol
• Exact Mass: 712.02
• IUPAC Name: [[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate
• SMILES: COc1ccc(S(O[Cl+3]([O-])([O-])[O-])(c2ccc(Sc3cccc(F)c3C(=O)c3ccccc3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1
• InChI: InChI=1S/C32H19ClF6O6S2/c1-44-19-10-14-21(15-11-19)47(45-33(41,42)43,32-29(38)27(36)26(35)28(37)30(32)39)22-16-12-20(13-17-22)46-24-9-5-8-23(34)25(24)31(40)18-6-3-2-4-7-18/h2-17H,1H3
• InChIKey: FJHWRRYYFKSYAB-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 104.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.07
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate?

The IUPAC name of [[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate (CID 139989878) is [[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate.

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

The canonical SMILES for [[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate is COc1ccc(S(O[Cl+3]([O-])([O-])[O-])(c2ccc(Sc3cccc(F)c3C(=O)c3ccccc3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1.

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

The InChIKey is FJHWRRYYFKSYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19ClF6O6S2/c1-44-19-10-14-21(15-11-19)47(45-33(41,42)43,32-29(38)27(36)26(35)28(37)30(32)39)22-16-12-20(13-17-22)46-24-9-5-8-23(34)25(24)31(40)18-6-3-2-4-7-18/h2-17H,1H3.

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

[[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate has a molecular weight of 713.07 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate is sourced from PubChem (CID 139989878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).