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

C34H35F4O5S- — CID 176604868

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate
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)/p-1
InChIKeyDOKJQXLHZBNSQT-UHFFFAOYSA-M
MW631.71 g/mol
LogP8.08
Rot. Bonds6

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

2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate (PubChem CID 176604868) has the molecular formula C34H35F4O5S- and a molecular weight of 631.71 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate
PubChem CID176604868
Molecular FormulaC34H35F4O5S-
Molecular Weight631.71 g/mol
Exact Mass631.21
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate
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)/p-1
InChIKeyDOKJQXLHZBNSQT-UHFFFAOYSA-M
XLogP8.08
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.71
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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(2-methylbutan-2-yl)benzoyl]oxybenzenesulfonate
CID 176603443
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

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]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate (CID 176604868) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate 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]oxybenzenesulfonate?
The InChIKey is DOKJQXLHZBNSQT-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate has a molecular weight of 631.71 g/mol, XLogP of 8.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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]oxybenzenesulfonate is sourced from PubChem (CID 176604868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).