[[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium

C28H24F5O4S2+ — CID 57185444

About [[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium

[[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium (PubChem CID 57185444) has the molecular formula C28H24F5O4S2+ and a molecular weight of 583.62 g/mol. Its IUPAC name is [[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium.

Molecular Properties

• Compound Name: [[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium
• PubChem CID: 57185444
• Molecular Formula: C28H24F5O4S2+
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.10
• IUPAC Name: [[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium
• SMILES: CC(C)(C)Oc1cccc(S([OH+]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C28H23F5O4S2/c1-28(2,3)36-18-11-10-16-21(17-18)38(19-12-6-4-7-13-19,20-14-8-5-9-15-20)37-39(34,35)27-25(32)23(30)22(29)24(31)26(27)33/h4-17H,1-3H3/p+1
• InChIKey: RFVZBGDEICRCFS-UHFFFAOYSA-O
• XLogP: 8.24
• TPSA: 56.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium?

The IUPAC name of [[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium (CID 57185444) is [[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium.

What is the SMILES notation for [[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium?

The canonical SMILES for [[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium is CC(C)(C)Oc1cccc(S([OH+]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of [[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium?

The InChIKey is RFVZBGDEICRCFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H23F5O4S2/c1-28(2,3)36-18-11-10-16-21(17-18)38(19-12-6-4-7-13-19,20-14-8-5-9-15-20)37-39(34,35)27-25(32)23(30)22(29)24(31)26(27)33/h4-17H,1-3H3/p+1.

What are the key properties of [[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium?

[[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium has a molecular weight of 583.62 g/mol, XLogP of 8.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium is sourced from PubChem (CID 57185444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).