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

C42H47F4O6S2- — CID 176604795

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenyl]sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C3C4CC5CC(C4)CC3C5)cc(C3C4CC5CC(C4)CC3C5)cc2C2C3CC4CC(C3)CC2C4)c(F)c1F
InChIInChI=1S/C42H48F4O6S2/c43-36-38(45)42(53(47,48)49)39(46)37(44)40(36)52-54(50,51)41-31(34-26-8-20-2-21(10-26)11-27(34)9-20)16-30(33-24-4-18-1-19(6-24)7-25(33)5-18)17-32(41)35-28-12-22-3-23(14-28)15-29(35)13-22/h16-29,33-35H,1-15H2,(H,47,48,49)/p-1
InChIKeyXWYBQXFYKYPSJX-UHFFFAOYSA-M
MW787.96 g/mol
LogP9.53
Rot. Bonds7

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

2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenyl]sulfonyloxybenzenesulfonate (PubChem CID 176604795) 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(2-adamantyl)phenyl]sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenyl]sulfonyloxybenzenesulfonate
PubChem CID176604795
Molecular FormulaC42H47F4O6S2-
Molecular Weight787.96 g/mol
Exact Mass787.28
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenyl]sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C3C4CC5CC(C4)CC3C5)cc(C3C4CC5CC(C4)CC3C5)cc2C2C3CC4CC(C3)CC2C4)c(F)c1F
InChIInChI=1S/C42H48F4O6S2/c43-36-38(45)42(53(47,48)49)39(46)37(44)40(36)52-54(50,51)41-31(34-26-8-20-2-21(10-26)11-27(34)9-20)16-30(33-24-4-18-1-19(6-24)7-25(33)5-18)17-32(41)35-28-12-22-3-23(14-28)15-29(35)13-22/h16-29,33-35H,1-15H2,(H,47,48,49)/p-1
InChIKeyXWYBQXFYKYPSJX-UHFFFAOYSA-M
XLogP9.53
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 ≤ 59.53
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(2-adamantyl)phenyl]sulfonyloxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenyl]sulfonyloxybenzenesulfonate (CID 176604795) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenyl]sulfonyloxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenyl]sulfonyloxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenyl]sulfonyloxybenzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C3C4CC5CC(C4)CC3C5)cc(C3C4CC5CC(C4)CC3C5)cc2C2C3CC4CC(C3)CC2C4)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenyl]sulfonyloxybenzenesulfonate?
The InChIKey is XWYBQXFYKYPSJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H48F4O6S2/c43-36-38(45)42(53(47,48)49)39(46)37(44)40(36)52-54(50,51)41-31(34-26-8-20-2-21(10-26)11-27(34)9-20)16-30(33-24-4-18-1-19(6-24)7-25(33)5-18)17-32(41)35-28-12-22-3-23(14-28)15-29(35)13-22/h16-29,33-35H,1-15H2,(H,47,48,49)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenyl]sulfonyloxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenyl]sulfonyloxybenzenesulfonate has a molecular weight of 787.96 g/mol, XLogP of 9.53, 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(2-adamantyl)phenyl]sulfonyloxybenzenesulfonate is sourced from PubChem (CID 176604795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).