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

C40H42F4O8S — CID 176604766

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CC3OC2C2CCCC32)cc(C2CC3OC2C2CCCC32)cc1C1CC2OC1C1CCCC21
InChIInChI=1S/C40H42F4O8S/c41-31-33(43)39(53(46,47)48)34(44)32(42)38(31)52-40(45)30-23(25-13-28-17-5-2-8-20(17)36(25)50-28)10-15(22-12-27-16-4-1-7-19(16)35(22)49-27)11-24(30)26-14-29-18-6-3-9-21(18)37(26)51-29/h10-11,16-22,25-29,35-37H,1-9,12-14H2,(H,46,47,48)
InChIKeyIAABDKKLGZAGIH-UHFFFAOYSA-N
MW758.83 g/mol
LogP7.72
Rot. Bonds6

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

2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid (PubChem CID 176604766) has the molecular formula C40H42F4O8S and a molecular weight of 758.83 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)benzoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid
PubChem CID176604766
Molecular FormulaC40H42F4O8S
Molecular Weight758.83 g/mol
Exact Mass758.25
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CC3OC2C2CCCC32)cc(C2CC3OC2C2CCCC32)cc1C1CC2OC1C1CCCC21
InChIInChI=1S/C40H42F4O8S/c41-31-33(43)39(53(46,47)48)34(44)32(42)38(31)52-40(45)30-23(25-13-28-17-5-2-8-20(17)36(25)50-28)10-15(22-12-27-16-4-1-7-19(16)35(22)49-27)11-24(30)26-14-29-18-6-3-9-21(18)37(26)51-29/h10-11,16-22,25-29,35-37H,1-9,12-14H2,(H,46,47,48)
InChIKeyIAABDKKLGZAGIH-UHFFFAOYSA-N
XLogP7.72
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.83
LogP ≤ 57.72
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(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic 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)benzoyl]oxybenzenesulfonic acid (CID 176604766) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic 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)benzoyl]oxybenzenesulfonic 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)benzoyl]oxybenzenesulfonic acid is O=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CC3OC2C2CCCC32)cc(C2CC3OC2C2CCCC32)cc1C1CC2OC1C1CCCC21.
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)benzoyl]oxybenzenesulfonic acid?
The InChIKey is IAABDKKLGZAGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F4O8S/c41-31-33(43)39(53(46,47)48)34(44)32(42)38(31)52-40(45)30-23(25-13-28-17-5-2-8-20(17)36(25)50-28)10-15(22-12-27-16-4-1-7-19(16)35(22)49-27)11-24(30)26-14-29-18-6-3-9-21(18)37(26)51-29/h10-11,16-22,25-29,35-37H,1-9,12-14H2,(H,46,47,48).
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)benzoyl]oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid has a molecular weight of 758.83 g/mol, XLogP of 7.72, 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(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 176604766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).