[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C36H20F14O5S3 — CID 139989819

About [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139989819) has the molecular formula C36H20F14O5S3 and a molecular weight of 894.72 g/mol. Its IUPAC name is [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 139989819
• Molecular Formula: C36H20F14O5S3
• Molecular Weight: 894.72 g/mol
• Exact Mass: 894.02
• IUPAC Name: [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-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(Sc3ccccc3C(=O)c3ccccc3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1
• InChI: InChI=1S/C36H20F14O5S3/c1-54-20-11-15-22(16-12-20)57(32-29(40)27(38)26(37)28(39)30(32)41,55-58(52,53)36(49,50)34(44,45)33(42,43)35(46,47)48)23-17-13-21(14-18-23)56-25-10-6-5-9-24(25)31(51)19-7-3-2-4-8-19/h2-18H,1H3
• InChIKey: BGBSXKZWHDASNS-UHFFFAOYSA-N
• XLogP: 11.74
• 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	894.72
LogP ≤ 5	11.74
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139989819) is [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-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(Sc3ccccc3C(=O)c3ccccc3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1.

What is the InChIKey of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is BGBSXKZWHDASNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20F14O5S3/c1-54-20-11-15-22(16-12-20)57(32-29(40)27(38)26(37)28(39)30(32)41,55-58(52,53)36(49,50)34(44,45)33(42,43)35(46,47)48)23-17-13-21(14-18-23)56-25-10-6-5-9-24(25)31(51)19-7-3-2-4-8-19/h2-18H,1H3.

What are the key properties of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 894.72 g/mol, XLogP of 11.74, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 139989819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).