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

C28H16F10O6S — CID 19987046

IUPAC1-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]-3-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylbenzene
SMILESO=S(=O)(c1cccc(Oc2ccc(OC(F)(F)C(F)(F)F)cc2)c1)c1cccc(Oc2ccc(OC(F)(F)C(F)(F)F)cc2)c1
InChIInChI=1S/C28H16F10O6S/c29-25(30,31)27(35,36)43-19-11-7-17(8-12-19)41-21-3-1-5-23(15-21)45(39,40)24-6-2-4-22(16-24)42-18-9-13-20(14-10-18)44-28(37,38)26(32,33)34/h1-16H
InChIKeyDGPJOUKHTTYCMS-UHFFFAOYSA-N
MW670.48 g/mol
LogP9.17
Rot. Bonds10

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

1-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]-3-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylbenzene (PubChem CID 19987046) has the molecular formula C28H16F10O6S and a molecular weight of 670.48 g/mol. Its IUPAC name is 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]-3-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]-3-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylbenzene
PubChem CID19987046
Molecular FormulaC28H16F10O6S
Molecular Weight670.48 g/mol
Exact Mass670.05
IUPAC Name1-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]-3-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylbenzene
SMILESO=S(=O)(c1cccc(Oc2ccc(OC(F)(F)C(F)(F)F)cc2)c1)c1cccc(Oc2ccc(OC(F)(F)C(F)(F)F)cc2)c1
InChIInChI=1S/C28H16F10O6S/c29-25(30,31)27(35,36)43-19-11-7-17(8-12-19)41-21-3-1-5-23(15-21)45(39,40)24-6-2-4-22(16-24)42-18-9-13-20(14-10-18)44-28(37,38)26(32,33)34/h1-16H
InChIKeyDGPJOUKHTTYCMS-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-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]-3-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylbenzene?
The IUPAC name of 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]-3-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylbenzene (CID 19987046) is 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]-3-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylbenzene.
What is the SMILES notation for 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]-3-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylbenzene?
The canonical SMILES for 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]-3-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylbenzene is O=S(=O)(c1cccc(Oc2ccc(OC(F)(F)C(F)(F)F)cc2)c1)c1cccc(Oc2ccc(OC(F)(F)C(F)(F)F)cc2)c1.
What is the InChIKey of 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]-3-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylbenzene?
The InChIKey is DGPJOUKHTTYCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F10O6S/c29-25(30,31)27(35,36)43-19-11-7-17(8-12-19)41-21-3-1-5-23(15-21)45(39,40)24-6-2-4-22(16-24)42-18-9-13-20(14-10-18)44-28(37,38)26(32,33)34/h1-16H.
What are the key properties of 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]-3-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylbenzene?
1-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]-3-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylbenzene 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-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]-3-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]sulfonylbenzene is sourced from PubChem (CID 19987046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).