2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonic acid

C43H48F4O5S — CID 176603607

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C23CC4CC(CC(C4)C2)C3)cc(C23CC4CC(CC(C4)C2)C3)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C43H48F4O5S/c44-34-36(46)39(53(49,50)51)37(47)35(45)38(34)52-40(48)33-31(42-15-24-4-25(16-42)6-26(5-24)17-42)10-30(41-12-21-1-22(13-41)3-23(2-21)14-41)11-32(33)43-18-27-7-28(19-43)9-29(8-27)20-43/h10-11,21-29H,1-9,12-20H2,(H,49,50,51)
InChIKeyAOBHWLGFVAXHEN-UHFFFAOYSA-N
MW752.91 g/mol
LogP10.11
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonic acid (PubChem CID 176603607) 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(1-adamantyl)benzoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonic acid
PubChem CID176603607
Molecular FormulaC43H48F4O5S
Molecular Weight752.91 g/mol
Exact Mass752.32
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C23CC4CC(CC(C4)C2)C3)cc(C23CC4CC(CC(C4)C2)C3)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C43H48F4O5S/c44-34-36(46)39(53(49,50)51)37(47)35(45)38(34)52-40(48)33-31(42-15-24-4-25(16-42)6-26(5-24)17-42)10-30(41-12-21-1-22(13-41)3-23(2-21)14-41)11-32(33)43-18-27-7-28(19-43)9-29(8-27)20-43/h10-11,21-29H,1-9,12-20H2,(H,49,50,51)
InChIKeyAOBHWLGFVAXHEN-UHFFFAOYSA-N
XLogP10.11
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 ≤ 510.11
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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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonic acid (CID 176603607) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonic acid is O=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C23CC4CC(CC(C4)C2)C3)cc(C23CC4CC(CC(C4)C2)C3)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonic acid?
The InChIKey is AOBHWLGFVAXHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F4O5S/c44-34-36(46)39(53(49,50)51)37(47)35(45)38(34)52-40(48)33-31(42-15-24-4-25(16-42)6-26(5-24)17-42)10-30(41-12-21-1-22(13-41)3-23(2-21)14-41)11-32(33)43-18-27-7-28(19-43)9-29(8-27)20-43/h10-11,21-29H,1-9,12-20H2,(H,49,50,51).
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonic acid has a molecular weight of 752.91 g/mol, XLogP of 10.11, 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(1-adamantyl)benzoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 176603607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).