2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate

C31H29F4O5S4- — CID 176603801

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CC3CCC2S3)cc(C2CC3CCC2S3)cc1C1CC2CCC1S2
InChIInChI=1S/C31H30F4O5S4/c32-25-27(34)30(44(37,38)39)28(35)26(33)29(25)40-31(36)24-19(17-10-14-2-5-22(17)42-14)7-12(16-9-13-1-4-21(16)41-13)8-20(24)18-11-15-3-6-23(18)43-15/h7-8,13-18,21-23H,1-6,9-11H2,(H,37,38,39)/p-1
InChIKeyREUOBPNWGRZIJU-UHFFFAOYSA-M
MW685.83 g/mol
LogP7.62
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate (PubChem CID 176603801) has the molecular formula C31H29F4O5S4- and a molecular weight of 685.83 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate
PubChem CID176603801
Molecular FormulaC31H29F4O5S4-
Molecular Weight685.83 g/mol
Exact Mass685.08
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CC3CCC2S3)cc(C2CC3CCC2S3)cc1C1CC2CCC1S2
InChIInChI=1S/C31H30F4O5S4/c32-25-27(34)30(44(37,38)39)28(35)26(33)29(25)40-31(36)24-19(17-10-14-2-5-22(17)42-14)7-12(16-9-13-1-4-21(16)41-13)8-20(24)18-11-15-3-6-23(18)43-15/h7-8,13-18,21-23H,1-6,9-11H2,(H,37,38,39)/p-1
InChIKeyREUOBPNWGRZIJU-UHFFFAOYSA-M
XLogP7.62
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.83
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonate
CID 176603166
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(1-adamantyl)benzoyl]oxybenzenesulfonate
CID 176603606
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonate
CID 176603772
2,3,5,6-Tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-thiabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
CID 176604493
2,3,5,6-Tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate
CID 176604608
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate
CID 176604868
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate
CID 176605192
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)phenoxy]benzenesulfonate
CID 176605263
2,3,5,6-Tetrafluoro-4-(2,4,6-triphenylbenzoyl)oxybenzenesulfonate
CID 176605371
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonic acid
CID 176602996

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate (CID 176603801) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CC3CCC2S3)cc(C2CC3CCC2S3)cc1C1CC2CCC1S2.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate?
The InChIKey is REUOBPNWGRZIJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H30F4O5S4/c32-25-27(34)30(44(37,38)39)28(35)26(33)29(25)40-31(36)24-19(17-10-14-2-5-22(17)42-14)7-12(16-9-13-1-4-21(16)41-13)8-20(24)18-11-15-3-6-23(18)43-15/h7-8,13-18,21-23H,1-6,9-11H2,(H,37,38,39)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate has a molecular weight of 685.83 g/mol, XLogP of 7.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 176603801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).