2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)benzoyl]oxybenzenesulfonic acid

C43H48F4O5S — CID 176604473

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)benzoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CC3CC2C2CCCC32)cc(C2CC3CC2C2CCCC32)cc1C1CC2CC1C1CCCC21
InChIInChI=1S/C43H48F4O5S/c44-37-39(46)42(53(49,50)51)40(47)38(45)41(37)52-43(48)36-34(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(36)33-15-20-13-31(33)27-9-3-6-24(20)27/h16-20,22-33H,1-15H2,(H,49,50,51)
InChIKeyKWEZVMCQXCBRCQ-UHFFFAOYSA-N
MW752.91 g/mol
LogP10.33
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)benzoyl]oxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)benzoyl]oxybenzenesulfonic acid (PubChem CID 176604473) has the molecular formula C43H48F4O5S and a molecular weight of 752.91 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)benzoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)benzoyl]oxybenzenesulfonic acid
PubChem CID176604473
Molecular FormulaC43H48F4O5S
Molecular Weight752.91 g/mol
Exact Mass752.32
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)benzoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CC3CC2C2CCCC32)cc(C2CC3CC2C2CCCC32)cc1C1CC2CC1C1CCCC21
InChIInChI=1S/C43H48F4O5S/c44-37-39(46)42(53(49,50)51)40(47)38(45)41(37)52-43(48)36-34(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(36)33-15-20-13-31(33)27-9-3-6-24(20)27/h16-20,22-33H,1-15H2,(H,49,50,51)
InChIKeyKWEZVMCQXCBRCQ-UHFFFAOYSA-N
XLogP10.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.91
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-adamantyl)benzoyl]oxybenzenesulfonate
CID 176602995
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(3-hydroxy-1-adamantyl)benzoyl]oxybenzenesulfonate
CID 176603145
2,3,5,6-Tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate
CID 176603338
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate
CID 176603479
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonate
CID 176603584
4-[2,5-Bis(4-oxo-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176603591
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonate
CID 176603606
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-[5-(2,4,6-tricyclohexylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
CID 176603745
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonate
CID 176603772
2,3,5,6-Tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)benzoyl]oxybenzenesulfonate
CID 176603852
2,3,5,6-Tetrafluoro-4-[2-(2,4,6-tricyclohexylbenzoyl)oxyacetyl]oxybenzenesulfonate
CID 176604283

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)benzoyl]oxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)benzoyl]oxybenzenesulfonic acid (CID 176604473) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)benzoyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)benzoyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)benzoyl]oxybenzenesulfonic acid is O=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CC3CC2C2CCCC32)cc(C2CC3CC2C2CCCC32)cc1C1CC2CC1C1CCCC21.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)benzoyl]oxybenzenesulfonic acid?
The InChIKey is KWEZVMCQXCBRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F4O5S/c44-37-39(46)42(53(49,50)51)40(47)38(45)41(37)52-43(48)36-34(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(36)33-15-20-13-31(33)27-9-3-6-24(20)27/h16-20,22-33H,1-15H2,(H,49,50,51).
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)benzoyl]oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)benzoyl]oxybenzenesulfonic acid has a molecular weight of 752.91 g/mol, XLogP of 10.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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)benzoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 176604473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).