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

C52H32F10O9S2 — CID 57070145

IUPAC2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-1-[2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-3-phenoxybenzene
SMILESO=S(=O)(c1ccc(Oc2cccc(-c3c(Oc4ccccc4)cccc3Oc3cccc(Oc4ccccc4)c3-c3cccc(Oc4ccc(S(=O)(=O)C(F)(F)C(F)(F)F)cc4)c3)c2)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C52H32F10O9S2/c53-49(54,55)51(59,60)72(63,64)41-27-23-37(24-28-41)67-39-17-7-11-33(31-39)47-43(69-35-13-3-1-4-14-35)19-9-21-45(47)71-46-22-10-20-44(70-36-15-5-2-6-16-36)48(46)34-12-8-18-40(32-34)68-38-25-29-42(30-26-38)73(65,66)52(61,62)50(56,57)58/h1-32H
InChIKeyLETIGNIYESERCZ-UHFFFAOYSA-N
MW1054.93 g/mol
LogP15.84
Rot. Bonds16

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

2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-1-[2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-3-phenoxybenzene (PubChem CID 57070145) has the molecular formula C52H32F10O9S2 and a molecular weight of 1054.93 g/mol. Its IUPAC name is 2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-1-[2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-3-phenoxybenzene.

Molecular Properties

Compound Name2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-1-[2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-3-phenoxybenzene
PubChem CID57070145
Molecular FormulaC52H32F10O9S2
Molecular Weight1054.93 g/mol
Exact Mass1054.13
IUPAC Name2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-1-[2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-3-phenoxybenzene
SMILESO=S(=O)(c1ccc(Oc2cccc(-c3c(Oc4ccccc4)cccc3Oc3cccc(Oc4ccccc4)c3-c3cccc(Oc4ccc(S(=O)(=O)C(F)(F)C(F)(F)F)cc4)c3)c2)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C52H32F10O9S2/c53-49(54,55)51(59,60)72(63,64)41-27-23-37(24-28-41)67-39-17-7-11-33(31-39)47-43(69-35-13-3-1-4-14-35)19-9-21-45(47)71-46-22-10-20-44(70-36-15-5-2-6-16-36)48(46)34-12-8-18-40(32-34)68-38-25-29-42(30-26-38)73(65,66)52(61,62)50(56,57)58/h1-32H
InChIKeyLETIGNIYESERCZ-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 2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-1-[2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-3-phenoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-1-[2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-3-phenoxybenzene?
The IUPAC name of 2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-1-[2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-3-phenoxybenzene (CID 57070145) is 2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-1-[2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-3-phenoxybenzene.
What is the SMILES notation for 2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-1-[2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-3-phenoxybenzene?
The canonical SMILES for 2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-1-[2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-3-phenoxybenzene is O=S(=O)(c1ccc(Oc2cccc(-c3c(Oc4ccccc4)cccc3Oc3cccc(Oc4ccccc4)c3-c3cccc(Oc4ccc(S(=O)(=O)C(F)(F)C(F)(F)F)cc4)c3)c2)cc1)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-1-[2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-3-phenoxybenzene?
The InChIKey is LETIGNIYESERCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32F10O9S2/c53-49(54,55)51(59,60)72(63,64)41-27-23-37(24-28-41)67-39-17-7-11-33(31-39)47-43(69-35-13-3-1-4-14-35)19-9-21-45(47)71-46-22-10-20-44(70-36-15-5-2-6-16-36)48(46)34-12-8-18-40(32-34)68-38-25-29-42(30-26-38)73(65,66)52(61,62)50(56,57)58/h1-32H.
What are the key properties of 2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-1-[2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-3-phenoxybenzene?
2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-1-[2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-3-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 2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-1-[2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-3-phenoxybenzene is sourced from PubChem (CID 57070145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).