[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate

C34H16F22O7S2 — CID 22603567

IUPAC[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2ccc(Oc3ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)c4ccc(OS(=O)(=O)C(F)(F)F)cc4)cc3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C34H16F22O7S2/c35-25(36,29(43,44)31(47,48)27(39,40)19-5-13-23(14-6-19)62-64(57,58)33(51,52)53)17-1-9-21(10-2-17)61-22-11-3-18(4-12-22)26(37,38)30(45,46)32(49,50)28(41,42)20-7-15-24(16-8-20)63-65(59,60)34(54,55)56/h1-16H
InChIKeyCACKRBOOMDHBCC-UHFFFAOYSA-N
MW1018.58 g/mol
LogP12.24
Rot. Bonds16

About [4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate

[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate (PubChem CID 22603567) has the molecular formula C34H16F22O7S2 and a molecular weight of 1018.58 g/mol. Its IUPAC name is [4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate
PubChem CID22603567
Molecular FormulaC34H16F22O7S2
Molecular Weight1018.58 g/mol
Exact Mass1018.00
IUPAC Name[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2ccc(Oc3ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)c4ccc(OS(=O)(=O)C(F)(F)F)cc4)cc3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C34H16F22O7S2/c35-25(36,29(43,44)31(47,48)27(39,40)19-5-13-23(14-6-19)62-64(57,58)33(51,52)53)17-1-9-21(10-2-17)61-22-11-3-18(4-12-22)26(37,38)30(45,46)32(49,50)28(41,42)20-7-15-24(16-8-20)63-65(59,60)34(54,55)56/h1-16H
InChIKeyCACKRBOOMDHBCC-UHFFFAOYSA-N
XLogP12.24
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.58
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate (CID 22603567) is [4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2ccc(Oc3ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)c4ccc(OS(=O)(=O)C(F)(F)F)cc4)cc3)cc2)cc1)C(F)(F)F.
What is the InChIKey of [4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate?
The InChIKey is CACKRBOOMDHBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16F22O7S2/c35-25(36,29(43,44)31(47,48)27(39,40)19-5-13-23(14-6-19)62-64(57,58)33(51,52)53)17-1-9-21(10-2-17)61-22-11-3-18(4-12-22)26(37,38)30(45,46)32(49,50)28(41,42)20-7-15-24(16-8-20)63-65(59,60)34(54,55)56/h1-16H.
What are the key properties of [4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate?
[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate has a molecular weight of 1018.58 g/mol, XLogP of 12.24, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22603567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).