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

C29H22F6O6S2 — CID 18996468

IUPAC1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene
SMILESCC(C)(c1ccc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1)c1ccc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H22F6O6S2/c1-27(2,19-3-7-21(8-4-19)40-23-11-15-25(16-12-23)42(36,37)28(30,31)32)20-5-9-22(10-6-20)41-24-13-17-26(18-14-24)43(38,39)29(33,34)35/h3-18H,1-2H3
InChIKeyFNQXNGJNKNJAKS-UHFFFAOYSA-N
MW644.61 g/mol
LogP8.18
Rot. Bonds8

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

1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene (PubChem CID 18996468) has the molecular formula C29H22F6O6S2 and a molecular weight of 644.61 g/mol. Its IUPAC name is 1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene.

Molecular Properties

Compound Name1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene
PubChem CID18996468
Molecular FormulaC29H22F6O6S2
Molecular Weight644.61 g/mol
Exact Mass644.08
IUPAC Name1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene
SMILESCC(C)(c1ccc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1)c1ccc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H22F6O6S2/c1-27(2,19-3-7-21(8-4-19)40-23-11-15-25(16-12-23)42(36,37)28(30,31)32)20-5-9-22(10-6-20)41-24-13-17-26(18-14-24)43(38,39)29(33,34)35/h3-18H,1-2H3
InChIKeyFNQXNGJNKNJAKS-UHFFFAOYSA-N
XLogP8.18
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.61
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]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-[4-(trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene?
The IUPAC name of 1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene (CID 18996468) is 1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene.
What is the SMILES notation for 1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene?
The canonical SMILES for 1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene is CC(C)(c1ccc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1)c1ccc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene?
The InChIKey is FNQXNGJNKNJAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6O6S2/c1-27(2,19-3-7-21(8-4-19)40-23-11-15-25(16-12-23)42(36,37)28(30,31)32)20-5-9-22(10-6-20)41-24-13-17-26(18-14-24)43(38,39)29(33,34)35/h3-18H,1-2H3.
What are the key properties of 1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene?
1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene has a molecular weight of 644.61 g/mol, XLogP of 8.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene is sourced from PubChem (CID 18996468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).