2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonyloxybenzenesulfonate

C42H47F4O6S2- — CID 176603039

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4CC3C3CCCC43)cc(C3CC4CC3C3CCCC43)cc2C2CC3CC2C2CCCC32)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)41-34(32-14-19-12-30(32)26-8-2-5-23(19)26)16-21(28-10-18-11-29(28)25-7-1-4-22(18)25)17-35(41)33-15-20-13-31(33)27-9-3-6-24(20)27/h16-20,22-33H,1-15H2,(H,47,48,49)/p-1
InChIKeyYKOHMMQJFDGNDK-UHFFFAOYSA-M
MW787.96 g/mol
LogP9.53
Rot. Bonds7

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonyloxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonyloxybenzenesulfonate (PubChem CID 176603039) 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(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonyloxybenzenesulfonate
PubChem CID176603039
Molecular FormulaC42H47F4O6S2-
Molecular Weight787.96 g/mol
Exact Mass787.28
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4CC3C3CCCC43)cc(C3CC4CC3C3CCCC43)cc2C2CC3CC2C2CCCC32)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)41-34(32-14-19-12-30(32)26-8-2-5-23(19)26)16-21(28-10-18-11-29(28)25-7-1-4-22(18)25)17-35(41)33-15-20-13-31(33)27-9-3-6-24(20)27/h16-20,22-33H,1-15H2,(H,47,48,49)/p-1
InChIKeyYKOHMMQJFDGNDK-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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Related Compounds

2,3,5,6-Tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate
CID 176603198
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonate
CID 176603670
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonate
CID 176604329
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate
CID 176604436
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonate
CID 176604543
2,3,5,6-Tetrafluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate
CID 176604562
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenyl]sulfonyloxybenzenesulfonate
CID 176604627
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenyl]sulfonyloxybenzenesulfonate
CID 176604795
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenoxy]benzenesulfonate
CID 176605105
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonyloxybenzenesulfonic acid
CID 176603040
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid
CID 176603199
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonic acid
CID 176604437

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonyloxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonyloxybenzenesulfonate (CID 176603039) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonyloxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonyloxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonyloxybenzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4CC3C3CCCC43)cc(C3CC4CC3C3CCCC43)cc2C2CC3CC2C2CCCC32)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonyloxybenzenesulfonate?
The InChIKey is YKOHMMQJFDGNDK-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)41-34(32-14-19-12-30(32)26-8-2-5-23(19)26)16-21(28-10-18-11-29(28)25-7-1-4-22(18)25)17-35(41)33-15-20-13-31(33)27-9-3-6-24(20)27/h16-20,22-33H,1-15H2,(H,47,48,49)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonyloxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)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(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfonyloxybenzenesulfonate is sourced from PubChem (CID 176603039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).