2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenyl]sulfonyloxybenzenesulfonate

C42H47F4O6S2- — CID 176604627

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenyl]sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C34CC5CC(CC(C5)C3)C4)cc(C34CC5CC(CC(C5)C3)C4)cc2C23CC4CC(CC(C4)C2)C3)c(F)c1F
InChIInChI=1S/C42H48F4O6S2/c43-33-35(45)39(53(47,48)49)36(46)34(44)37(33)52-54(50,51)38-31(41-15-24-4-25(16-41)6-26(5-24)17-41)10-30(40-12-21-1-22(13-40)3-23(2-21)14-40)11-32(38)42-18-27-7-28(19-42)9-29(8-27)20-42/h10-11,21-29H,1-9,12-20H2,(H,47,48,49)/p-1
InChIKeyOWEZYRYZRDIQEQ-UHFFFAOYSA-M
MW787.96 g/mol
LogP9.32
Rot. Bonds7

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenyl]sulfonyloxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenyl]sulfonyloxybenzenesulfonate (PubChem CID 176604627) has the molecular formula C42H47F4O6S2- and a molecular weight of 787.96 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenyl]sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenyl]sulfonyloxybenzenesulfonate
PubChem CID176604627
Molecular FormulaC42H47F4O6S2-
Molecular Weight787.96 g/mol
Exact Mass787.28
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenyl]sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C34CC5CC(CC(C5)C3)C4)cc(C34CC5CC(CC(C5)C3)C4)cc2C23CC4CC(CC(C4)C2)C3)c(F)c1F
InChIInChI=1S/C42H48F4O6S2/c43-33-35(45)39(53(47,48)49)36(46)34(44)37(33)52-54(50,51)38-31(41-15-24-4-25(16-41)6-26(5-24)17-41)10-30(40-12-21-1-22(13-40)3-23(2-21)14-40)11-32(38)42-18-27-7-28(19-42)9-29(8-27)20-42/h10-11,21-29H,1-9,12-20H2,(H,47,48,49)/p-1
InChIKeyOWEZYRYZRDIQEQ-UHFFFAOYSA-M
XLogP9.32
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.96
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenyl]sulfonyloxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenyl]sulfonyloxybenzenesulfonate (CID 176604627) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenyl]sulfonyloxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenyl]sulfonyloxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenyl]sulfonyloxybenzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C34CC5CC(CC(C5)C3)C4)cc(C34CC5CC(CC(C5)C3)C4)cc2C23CC4CC(CC(C4)C2)C3)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenyl]sulfonyloxybenzenesulfonate?
The InChIKey is OWEZYRYZRDIQEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H48F4O6S2/c43-33-35(45)39(53(47,48)49)36(46)34(44)37(33)52-54(50,51)38-31(41-15-24-4-25(16-41)6-26(5-24)17-41)10-30(40-12-21-1-22(13-40)3-23(2-21)14-40)11-32(38)42-18-27-7-28(19-42)9-29(8-27)20-42/h10-11,21-29H,1-9,12-20H2,(H,47,48,49)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenyl]sulfonyloxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenyl]sulfonyloxybenzenesulfonate has a molecular weight of 787.96 g/mol, XLogP of 9.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenyl]sulfonyloxybenzenesulfonate is sourced from PubChem (CID 176604627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).