[4-[1,1,2,2,3,3-hexafluoro-3-[4-[4-[1,1,2,2,3,3-hexafluoro-3-(4-methylsulfonyloxyphenyl)propyl]phenoxy]phenyl]propyl]phenyl] methanesulfonate

C32H22F12O7S2 — CID 22336465

IUPAC[4-[1,1,2,2,3,3-hexafluoro-3-[4-[4-[1,1,2,2,3,3-hexafluoro-3-(4-methylsulfonyloxyphenyl)propyl]phenoxy]phenyl]propyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C(F)(F)C(F)(F)C(F)(F)c2ccc(Oc3ccc(C(F)(F)C(F)(F)C(F)(F)c4ccc(OS(C)(=O)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H22F12O7S2/c1-52(45,46)50-25-15-7-21(8-16-25)29(37,38)31(41,42)27(33,34)19-3-11-23(12-4-19)49-24-13-5-20(6-14-24)28(35,36)32(43,44)30(39,40)22-9-17-26(18-10-22)51-53(2,47)48/h3-18H,1-2H3
InChIKeyNJFFWDSSFPETBE-UHFFFAOYSA-N
MW810.63 g/mol
LogP9.19
Rot. Bonds14

About [4-[1,1,2,2,3,3-hexafluoro-3-[4-[4-[1,1,2,2,3,3-hexafluoro-3-(4-methylsulfonyloxyphenyl)propyl]phenoxy]phenyl]propyl]phenyl] methanesulfonate

[4-[1,1,2,2,3,3-hexafluoro-3-[4-[4-[1,1,2,2,3,3-hexafluoro-3-(4-methylsulfonyloxyphenyl)propyl]phenoxy]phenyl]propyl]phenyl] methanesulfonate (PubChem CID 22336465) has the molecular formula C32H22F12O7S2 and a molecular weight of 810.63 g/mol. Its IUPAC name is [4-[1,1,2,2,3,3-hexafluoro-3-[4-[4-[1,1,2,2,3,3-hexafluoro-3-(4-methylsulfonyloxyphenyl)propyl]phenoxy]phenyl]propyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[1,1,2,2,3,3-hexafluoro-3-[4-[4-[1,1,2,2,3,3-hexafluoro-3-(4-methylsulfonyloxyphenyl)propyl]phenoxy]phenyl]propyl]phenyl] methanesulfonate
PubChem CID22336465
Molecular FormulaC32H22F12O7S2
Molecular Weight810.63 g/mol
Exact Mass810.06
IUPAC Name[4-[1,1,2,2,3,3-hexafluoro-3-[4-[4-[1,1,2,2,3,3-hexafluoro-3-(4-methylsulfonyloxyphenyl)propyl]phenoxy]phenyl]propyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C(F)(F)C(F)(F)C(F)(F)c2ccc(Oc3ccc(C(F)(F)C(F)(F)C(F)(F)c4ccc(OS(C)(=O)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H22F12O7S2/c1-52(45,46)50-25-15-7-21(8-16-25)29(37,38)31(41,42)27(33,34)19-3-11-23(12-4-19)49-24-13-5-20(6-14-24)28(35,36)32(43,44)30(39,40)22-9-17-26(18-10-22)51-53(2,47)48/h3-18H,1-2H3
InChIKeyNJFFWDSSFPETBE-UHFFFAOYSA-N
XLogP9.19
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.63
LogP ≤ 59.19
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1,1,2,2,3,3-hexafluoro-3-[4-[4-[1,1,2,2,3,3-hexafluoro-3-(4-methylsulfonyloxyphenyl)propyl]phenoxy]phenyl]propyl]phenyl] methanesulfonate?
The IUPAC name of [4-[1,1,2,2,3,3-hexafluoro-3-[4-[4-[1,1,2,2,3,3-hexafluoro-3-(4-methylsulfonyloxyphenyl)propyl]phenoxy]phenyl]propyl]phenyl] methanesulfonate (CID 22336465) is [4-[1,1,2,2,3,3-hexafluoro-3-[4-[4-[1,1,2,2,3,3-hexafluoro-3-(4-methylsulfonyloxyphenyl)propyl]phenoxy]phenyl]propyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[1,1,2,2,3,3-hexafluoro-3-[4-[4-[1,1,2,2,3,3-hexafluoro-3-(4-methylsulfonyloxyphenyl)propyl]phenoxy]phenyl]propyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[1,1,2,2,3,3-hexafluoro-3-[4-[4-[1,1,2,2,3,3-hexafluoro-3-(4-methylsulfonyloxyphenyl)propyl]phenoxy]phenyl]propyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(C(F)(F)C(F)(F)C(F)(F)c2ccc(Oc3ccc(C(F)(F)C(F)(F)C(F)(F)c4ccc(OS(C)(=O)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[1,1,2,2,3,3-hexafluoro-3-[4-[4-[1,1,2,2,3,3-hexafluoro-3-(4-methylsulfonyloxyphenyl)propyl]phenoxy]phenyl]propyl]phenyl] methanesulfonate?
The InChIKey is NJFFWDSSFPETBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F12O7S2/c1-52(45,46)50-25-15-7-21(8-16-25)29(37,38)31(41,42)27(33,34)19-3-11-23(12-4-19)49-24-13-5-20(6-14-24)28(35,36)32(43,44)30(39,40)22-9-17-26(18-10-22)51-53(2,47)48/h3-18H,1-2H3.
What are the key properties of [4-[1,1,2,2,3,3-hexafluoro-3-[4-[4-[1,1,2,2,3,3-hexafluoro-3-(4-methylsulfonyloxyphenyl)propyl]phenoxy]phenyl]propyl]phenyl] methanesulfonate?
[4-[1,1,2,2,3,3-hexafluoro-3-[4-[4-[1,1,2,2,3,3-hexafluoro-3-(4-methylsulfonyloxyphenyl)propyl]phenoxy]phenyl]propyl]phenyl] methanesulfonate has a molecular weight of 810.63 g/mol, XLogP of 9.19, 14 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-hexafluoro-3-[4-[4-[1,1,2,2,3,3-hexafluoro-3-(4-methylsulfonyloxyphenyl)propyl]phenoxy]phenyl]propyl]phenyl] methanesulfonate is sourced from PubChem (CID 22336465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).