2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonic acid

C39H42F4O9S2 — CID 176604330

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4OC3C3CCCC43)cc(C3CC4OC3C3CCCC43)cc2C2CC3OC2C2CCCC32)c(F)c1F
InChIInChI=1S/C39H42F4O9S2/c40-30-32(42)39(53(44,45)46)33(43)31(41)37(30)52-54(47,48)38-25(23-13-28-17-5-2-8-20(17)35(23)50-28)10-15(22-12-27-16-4-1-7-19(16)34(22)49-27)11-26(38)24-14-29-18-6-3-9-21(18)36(24)51-29/h10-11,16-24,27-29,34-36H,1-9,12-14H2,(H,44,45,46)
InChIKeyNEFLFADSXOENFI-UHFFFAOYSA-N
MW794.88 g/mol
LogP7.27
Rot. Bonds7

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonic acid (PubChem CID 176604330) has the molecular formula C39H42F4O9S2 and a molecular weight of 794.88 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonic acid
PubChem CID176604330
Molecular FormulaC39H42F4O9S2
Molecular Weight794.88 g/mol
Exact Mass794.22
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4OC3C3CCCC43)cc(C3CC4OC3C3CCCC43)cc2C2CC3OC2C2CCCC32)c(F)c1F
InChIInChI=1S/C39H42F4O9S2/c40-30-32(42)39(53(44,45)46)33(43)31(41)37(30)52-54(47,48)38-25(23-13-28-17-5-2-8-20(17)35(23)50-28)10-15(22-12-27-16-4-1-7-19(16)34(22)49-27)11-26(38)24-14-29-18-6-3-9-21(18)36(24)51-29/h10-11,16-24,27-29,34-36H,1-9,12-14H2,(H,44,45,46)
InChIKeyNEFLFADSXOENFI-UHFFFAOYSA-N
XLogP7.27
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.88
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonic acid (CID 176604330) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonic acid is O=S(=O)(O)c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4OC3C3CCCC43)cc(C3CC4OC3C3CCCC43)cc2C2CC3OC2C2CCCC32)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonic acid?
The InChIKey is NEFLFADSXOENFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F4O9S2/c40-30-32(42)39(53(44,45)46)33(43)31(41)37(30)52-54(47,48)38-25(23-13-28-17-5-2-8-20(17)35(23)50-28)10-15(22-12-27-16-4-1-7-19(16)34(22)49-27)11-26(38)24-14-29-18-6-3-9-21(18)36(24)51-29/h10-11,16-24,27-29,34-36H,1-9,12-14H2,(H,44,45,46).
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonic acid has a molecular weight of 794.88 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 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(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonic acid is sourced from PubChem (CID 176604330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).