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

C39H42F4O7S — CID 176604923

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(Oc2c(C3CC4OC3C3CCCC43)cc(C3CC4OC3C3CCCC43)cc2C2CC3OC2C2CCCC32)c(F)c1F
InChIInChI=1S/C39H42F4O7S/c40-30-32(42)39(51(44,45)46)33(43)31(41)38(30)50-37-23(25-13-28-17-5-2-8-20(17)35(25)48-28)10-15(22-12-27-16-4-1-7-19(16)34(22)47-27)11-24(37)26-14-29-18-6-3-9-21(18)36(26)49-29/h10-11,16-22,25-29,34-36H,1-9,12-14H2,(H,44,45,46)
InChIKeyCJNLCPWQWOADHN-UHFFFAOYSA-N
MW730.82 g/mol
LogP8.30
Rot. Bonds6

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

2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonic acid (PubChem CID 176604923) has the molecular formula C39H42F4O7S and a molecular weight of 730.82 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)phenoxy]benzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonic acid
PubChem CID176604923
Molecular FormulaC39H42F4O7S
Molecular Weight730.82 g/mol
Exact Mass730.26
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(Oc2c(C3CC4OC3C3CCCC43)cc(C3CC4OC3C3CCCC43)cc2C2CC3OC2C2CCCC32)c(F)c1F
InChIInChI=1S/C39H42F4O7S/c40-30-32(42)39(51(44,45)46)33(43)31(41)38(30)50-37-23(25-13-28-17-5-2-8-20(17)35(25)48-28)10-15(22-12-27-16-4-1-7-19(16)34(22)47-27)11-24(37)26-14-29-18-6-3-9-21(18)36(26)49-29/h10-11,16-22,25-29,34-36H,1-9,12-14H2,(H,44,45,46)
InChIKeyCJNLCPWQWOADHN-UHFFFAOYSA-N
XLogP8.30
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.82
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_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)phenoxy]benzenesulfonic 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)phenoxy]benzenesulfonic acid (CID 176604923) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonic 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)phenoxy]benzenesulfonic 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)phenoxy]benzenesulfonic acid is O=S(=O)(O)c1c(F)c(F)c(Oc2c(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)phenoxy]benzenesulfonic acid?
The InChIKey is CJNLCPWQWOADHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F4O7S/c40-30-32(42)39(51(44,45)46)33(43)31(41)38(30)50-37-23(25-13-28-17-5-2-8-20(17)35(25)48-28)10-15(22-12-27-16-4-1-7-19(16)34(22)47-27)11-24(37)26-14-29-18-6-3-9-21(18)36(26)49-29/h10-11,16-22,25-29,34-36H,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)phenoxy]benzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonic acid has a molecular weight of 730.82 g/mol, XLogP of 8.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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)phenoxy]benzenesulfonic acid is sourced from PubChem (CID 176604923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).