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

C31H30F4O5S4 — CID 176603802

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonic acid
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)
InChIKeyREUOBPNWGRZIJU-UHFFFAOYSA-N
MW686.84 g/mol
LogP7.96
Rot. Bonds6

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

2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonic acid (PubChem CID 176603802) has the molecular formula C31H30F4O5S4 and a molecular weight of 686.84 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]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonic acid
PubChem CID176603802
Molecular FormulaC31H30F4O5S4
Molecular Weight686.84 g/mol
Exact Mass686.09
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonic acid
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)
InChIKeyREUOBPNWGRZIJU-UHFFFAOYSA-N
XLogP7.96
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.84
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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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]oxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonic acid (CID 176603802) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonic acid.
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]oxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonic acid 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]oxybenzenesulfonic acid?
The InChIKey is REUOBPNWGRZIJU-UHFFFAOYSA-N. 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).
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]oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonic acid has a molecular weight of 686.84 g/mol, XLogP of 7.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]oxybenzenesulfonic acid is sourced from PubChem (CID 176603802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).