2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonic acid

C34H36F4O5S — CID 176604869

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CC3CCC2C3)cc(C2CC3CCC2C3)cc1C1CC2CCC1C2
InChIInChI=1S/C34H36F4O5S/c35-28-30(37)33(44(40,41)42)31(38)29(36)32(28)43-34(39)27-25(23-11-16-2-5-19(23)8-16)13-21(22-10-15-1-4-18(22)7-15)14-26(27)24-12-17-3-6-20(24)9-17/h13-20,22-24H,1-12H2,(H,40,41,42)
InChIKeyDOKJQXLHZBNSQT-UHFFFAOYSA-N
MW632.72 g/mol
LogP8.42
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonic acid (PubChem CID 176604869) has the molecular formula C34H36F4O5S and a molecular weight of 632.72 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonic acid
PubChem CID176604869
Molecular FormulaC34H36F4O5S
Molecular Weight632.72 g/mol
Exact Mass632.22
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CC3CCC2C3)cc(C2CC3CCC2C3)cc1C1CC2CCC1C2
InChIInChI=1S/C34H36F4O5S/c35-28-30(37)33(44(40,41)42)31(38)29(36)32(28)43-34(39)27-25(23-11-16-2-5-19(23)8-16)13-21(22-10-15-1-4-18(22)7-15)14-26(27)24-12-17-3-6-20(24)9-17/h13-20,22-24H,1-12H2,(H,40,41,42)
InChIKeyDOKJQXLHZBNSQT-UHFFFAOYSA-N
XLogP8.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 58.42
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-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 89752644
2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate
CID 140660530
2,3,5,6-Tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate
CID 176602932
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonate
CID 176602995
4-(2,6-Dinaphthalen-1-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176603015
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-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylbenzoyl)oxybenzenesulfonate
CID 176603386
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-phenanthren-2-yl-6-phenanthren-3-ylbenzoyl)oxybenzenesulfonate
CID 176603537
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

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonic acid (CID 176604869) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonic acid is O=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CC3CCC2C3)cc(C2CC3CCC2C3)cc1C1CC2CCC1C2.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonic acid?
The InChIKey is DOKJQXLHZBNSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F4O5S/c35-28-30(37)33(44(40,41)42)31(38)29(36)32(28)43-34(39)27-25(23-11-16-2-5-19(23)8-16)13-21(22-10-15-1-4-18(22)7-15)14-26(27)24-12-17-3-6-20(24)9-17/h13-20,22-24H,1-12H2,(H,40,41,42).
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonic acid has a molecular weight of 632.72 g/mol, XLogP of 8.42, 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(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 176604869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).