1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene

C29H16F12O6S2 — CID 18996464

IUPAC1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
SMILESO=S(=O)(c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(S(=O)(=O)C(F)(F)F)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C29H16F12O6S2/c30-26(31,32)25(27(33,34)35,17-1-5-19(6-2-17)46-21-9-13-23(14-10-21)48(42,43)28(36,37)38)18-3-7-20(8-4-18)47-22-11-15-24(16-12-22)49(44,45)29(39,40)41/h1-16H
InChIKeyDUDYFYHUFNNVIJ-UHFFFAOYSA-N
MW752.55 g/mol
LogP9.27
Rot. Bonds8

About 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene

1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene (PubChem CID 18996464) has the molecular formula C29H16F12O6S2 and a molecular weight of 752.55 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
PubChem CID18996464
Molecular FormulaC29H16F12O6S2
Molecular Weight752.55 g/mol
Exact Mass752.02
IUPAC Name1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
SMILESO=S(=O)(c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(S(=O)(=O)C(F)(F)F)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C29H16F12O6S2/c30-26(31,32)25(27(33,34)35,17-1-5-19(6-2-17)46-21-9-13-23(14-10-21)48(42,43)28(36,37)38)18-3-7-20(8-4-18)47-22-11-15-24(16-12-22)49(44,45)29(39,40)41/h1-16H
InChIKeyDUDYFYHUFNNVIJ-UHFFFAOYSA-N
XLogP9.27
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.55
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene 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 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene?
The IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene (CID 18996464) is 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene.
What is the SMILES notation for 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene?
The canonical SMILES for 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene is O=S(=O)(c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(S(=O)(=O)C(F)(F)F)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene?
The InChIKey is DUDYFYHUFNNVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F12O6S2/c30-26(31,32)25(27(33,34)35,17-1-5-19(6-2-17)46-21-9-13-23(14-10-21)48(42,43)28(36,37)38)18-3-7-20(8-4-18)47-22-11-15-24(16-12-22)49(44,45)29(39,40)41/h1-16H.
What are the key properties of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene?
1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene has a molecular weight of 752.55 g/mol, XLogP of 9.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene is sourced from PubChem (CID 18996464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).