[4-[2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]phenyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate

C30H12F10O6S2 — CID 173069834

About [4-[2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]phenyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate

[4-[2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]phenyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 173069834) has the molecular formula C30H12F10O6S2 and a molecular weight of 722.53 g/mol. Its IUPAC name is [4-[2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]phenyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]phenyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
• PubChem CID: 173069834
• Molecular Formula: C30H12F10O6S2
• Molecular Weight: 722.53 g/mol
• Exact Mass: 721.99
• IUPAC Name: [4-[2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]phenyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
• SMILES: O=S(=O)(Oc1ccc(-c2ccccc2-c2ccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C30H12F10O6S2/c31-19-21(33)25(37)29(26(38)22(19)34)47(41,42)45-15-9-5-13(6-10-15)17-3-1-2-4-18(17)14-7-11-16(12-8-14)46-48(43,44)30-27(39)23(35)20(32)24(36)28(30)40/h1-12H
• InChIKey: LIDKKHFKMIQZMG-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.53
LogP ≤ 5	7.95
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]phenyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?

The IUPAC name of [4-[2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]phenyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 173069834) is [4-[2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]phenyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

What is the SMILES notation for [4-[2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]phenyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?

The canonical SMILES for [4-[2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]phenyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate is O=S(=O)(Oc1ccc(-c2ccccc2-c2ccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of [4-[2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]phenyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?

The InChIKey is LIDKKHFKMIQZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12F10O6S2/c31-19-21(33)25(37)29(26(38)22(19)34)47(41,42)45-15-9-5-13(6-10-15)17-3-1-2-4-18(17)14-7-11-16(12-8-14)46-48(43,44)30-27(39)23(35)20(32)24(36)28(30)40/h1-12H.

What are the key properties of [4-[2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]phenyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?

[4-[2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]phenyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 722.53 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]phenyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 173069834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).