1-(1,1,2,2,2-pentafluoroethoxy)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene

C28H16F10O6S — CID 19987040

IUPAC1-(1,1,2,2,2-pentafluoroethoxy)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene
SMILESO=S(=O)(c1ccc(Oc2cccc(OC(F)(F)C(F)(F)F)c2)cc1)c1ccc(Oc2cccc(OC(F)(F)C(F)(F)F)c2)cc1
InChIInChI=1S/C28H16F10O6S/c29-25(30,31)27(35,36)43-21-5-1-3-19(15-21)41-17-7-11-23(12-8-17)45(39,40)24-13-9-18(10-14-24)42-20-4-2-6-22(16-20)44-28(37,38)26(32,33)34/h1-16H
InChIKeyYPHZFMAJOPTQTD-UHFFFAOYSA-N
MW670.48 g/mol
LogP9.17
Rot. Bonds10

About 1-(1,1,2,2,2-pentafluoroethoxy)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene

1-(1,1,2,2,2-pentafluoroethoxy)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene (PubChem CID 19987040) has the molecular formula C28H16F10O6S and a molecular weight of 670.48 g/mol. Its IUPAC name is 1-(1,1,2,2,2-pentafluoroethoxy)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene.

Molecular Properties

Compound Name1-(1,1,2,2,2-pentafluoroethoxy)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene
PubChem CID19987040
Molecular FormulaC28H16F10O6S
Molecular Weight670.48 g/mol
Exact Mass670.05
IUPAC Name1-(1,1,2,2,2-pentafluoroethoxy)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene
SMILESO=S(=O)(c1ccc(Oc2cccc(OC(F)(F)C(F)(F)F)c2)cc1)c1ccc(Oc2cccc(OC(F)(F)C(F)(F)F)c2)cc1
InChIInChI=1S/C28H16F10O6S/c29-25(30,31)27(35,36)43-21-5-1-3-19(15-21)41-17-7-11-23(12-8-17)45(39,40)24-13-9-18(10-14-24)42-20-4-2-6-22(16-20)44-28(37,38)26(32,33)34/h1-16H
InChIKeyYPHZFMAJOPTQTD-UHFFFAOYSA-N
XLogP9.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.48
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,2-pentafluoroethoxy)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene?
The IUPAC name of 1-(1,1,2,2,2-pentafluoroethoxy)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene (CID 19987040) is 1-(1,1,2,2,2-pentafluoroethoxy)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene.
What is the SMILES notation for 1-(1,1,2,2,2-pentafluoroethoxy)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene?
The canonical SMILES for 1-(1,1,2,2,2-pentafluoroethoxy)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene is O=S(=O)(c1ccc(Oc2cccc(OC(F)(F)C(F)(F)F)c2)cc1)c1ccc(Oc2cccc(OC(F)(F)C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(1,1,2,2,2-pentafluoroethoxy)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene?
The InChIKey is YPHZFMAJOPTQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F10O6S/c29-25(30,31)27(35,36)43-21-5-1-3-19(15-21)41-17-7-11-23(12-8-17)45(39,40)24-13-9-18(10-14-24)42-20-4-2-6-22(16-20)44-28(37,38)26(32,33)34/h1-16H.
What are the key properties of 1-(1,1,2,2,2-pentafluoroethoxy)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene?
1-(1,1,2,2,2-pentafluoroethoxy)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene has a molecular weight of 670.48 g/mol, XLogP of 9.17, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,2-pentafluoroethoxy)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene is sourced from PubChem (CID 19987040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).