1-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-4-[4-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-2-phenoxybenzene

C52H32F10O9S2 — CID 57307951

IUPAC1-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-4-[4-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-2-phenoxybenzene
SMILESO=S(=O)(c1ccc(Oc2cccc(-c3ccc(Oc4ccc(-c5cccc(Oc6ccc(S(=O)(=O)C(F)(F)C(F)(F)F)cc6)c5)c(Oc5ccccc5)c4)cc3Oc3ccccc3)c2)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C52H32F10O9S2/c53-49(54,55)51(59,60)72(63,64)43-23-17-37(18-24-43)67-39-15-7-9-33(29-39)45-27-21-41(31-47(45)70-35-11-3-1-4-12-35)69-42-22-28-46(48(32-42)71-36-13-5-2-6-14-36)34-10-8-16-40(30-34)68-38-19-25-44(26-20-38)73(65,66)52(61,62)50(56,57)58/h1-32H
InChIKeyQNXUBXRWBZYPPJ-UHFFFAOYSA-N
MW1054.93 g/mol
LogP15.84
Rot. Bonds16

About 1-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-4-[4-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-2-phenoxybenzene

1-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-4-[4-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-2-phenoxybenzene (PubChem CID 57307951) has the molecular formula C52H32F10O9S2 and a molecular weight of 1054.93 g/mol. Its IUPAC name is 1-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-4-[4-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-2-phenoxybenzene.

Molecular Properties

Compound Name1-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-4-[4-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-2-phenoxybenzene
PubChem CID57307951
Molecular FormulaC52H32F10O9S2
Molecular Weight1054.93 g/mol
Exact Mass1054.13
IUPAC Name1-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-4-[4-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-2-phenoxybenzene
SMILESO=S(=O)(c1ccc(Oc2cccc(-c3ccc(Oc4ccc(-c5cccc(Oc6ccc(S(=O)(=O)C(F)(F)C(F)(F)F)cc6)c5)c(Oc5ccccc5)c4)cc3Oc3ccccc3)c2)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C52H32F10O9S2/c53-49(54,55)51(59,60)72(63,64)43-23-17-37(18-24-43)67-39-15-7-9-33(29-39)45-27-21-41(31-47(45)70-35-11-3-1-4-12-35)69-42-22-28-46(48(32-42)71-36-13-5-2-6-14-36)34-10-8-16-40(30-34)68-38-19-25-44(26-20-38)73(65,66)52(61,62)50(56,57)58/h1-32H
InChIKeyQNXUBXRWBZYPPJ-UHFFFAOYSA-N
XLogP15.84
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.93
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-4-[4-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-2-phenoxybenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-4-[4-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-2-phenoxybenzene?
The IUPAC name of 1-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-4-[4-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-2-phenoxybenzene (CID 57307951) is 1-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-4-[4-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-2-phenoxybenzene.
What is the SMILES notation for 1-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-4-[4-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-2-phenoxybenzene?
The canonical SMILES for 1-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-4-[4-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-2-phenoxybenzene is O=S(=O)(c1ccc(Oc2cccc(-c3ccc(Oc4ccc(-c5cccc(Oc6ccc(S(=O)(=O)C(F)(F)C(F)(F)F)cc6)c5)c(Oc5ccccc5)c4)cc3Oc3ccccc3)c2)cc1)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-4-[4-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-2-phenoxybenzene?
The InChIKey is QNXUBXRWBZYPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32F10O9S2/c53-49(54,55)51(59,60)72(63,64)43-23-17-37(18-24-43)67-39-15-7-9-33(29-39)45-27-21-41(31-47(45)70-35-11-3-1-4-12-35)69-42-22-28-46(48(32-42)71-36-13-5-2-6-14-36)34-10-8-16-40(30-34)68-38-19-25-44(26-20-38)73(65,66)52(61,62)50(56,57)58/h1-32H.
What are the key properties of 1-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-4-[4-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-2-phenoxybenzene?
1-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-4-[4-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-2-phenoxybenzene has a molecular weight of 1054.93 g/mol, XLogP of 15.84, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-4-[4-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-2-phenoxybenzene is sourced from PubChem (CID 57307951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).