2-[4-(trifluoromethylsulfonyloxy)phenyl]-4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]benzene-1,3-dicarboxylic acid

C28H16F6O11S2 — CID 22336541

IUPAC2-[4-(trifluoromethylsulfonyloxy)phenyl]-4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(Oc2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)cc3)cc2)c(C(=O)O)c1-c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C28H16F6O11S2/c29-27(30,31)46(39,40)44-19-9-3-16(4-10-19)15-1-7-18(8-2-15)43-22-14-13-21(25(35)36)23(24(22)26(37)38)17-5-11-20(12-6-17)45-47(41,42)28(32,33)34/h1-14H,(H,35,36)(H,37,38)
InChIKeyZFHNFSCQOJLYPX-UHFFFAOYSA-N
MW706.55 g/mol
LogP6.67
Rot. Bonds10

About 2-[4-(trifluoromethylsulfonyloxy)phenyl]-4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]benzene-1,3-dicarboxylic acid

2-[4-(trifluoromethylsulfonyloxy)phenyl]-4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]benzene-1,3-dicarboxylic acid (PubChem CID 22336541) has the molecular formula C28H16F6O11S2 and a molecular weight of 706.55 g/mol. Its IUPAC name is 2-[4-(trifluoromethylsulfonyloxy)phenyl]-4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethylsulfonyloxy)phenyl]-4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]benzene-1,3-dicarboxylic acid
PubChem CID22336541
Molecular FormulaC28H16F6O11S2
Molecular Weight706.55 g/mol
Exact Mass706.00
IUPAC Name2-[4-(trifluoromethylsulfonyloxy)phenyl]-4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(Oc2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)cc3)cc2)c(C(=O)O)c1-c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C28H16F6O11S2/c29-27(30,31)46(39,40)44-19-9-3-16(4-10-19)15-1-7-18(8-2-15)43-22-14-13-21(25(35)36)23(24(22)26(37)38)17-5-11-20(12-6-17)45-47(41,42)28(32,33)34/h1-14H,(H,35,36)(H,37,38)
InChIKeyZFHNFSCQOJLYPX-UHFFFAOYSA-N
XLogP6.67
TPSA170.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.55
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-[4-(trifluoromethylsulfonyloxy)phenyl]-4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]benzene-1,3-dicarboxylic acid 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-[4-(trifluoromethylsulfonyloxy)phenyl]-4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[4-(trifluoromethylsulfonyloxy)phenyl]-4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]benzene-1,3-dicarboxylic acid (CID 22336541) is 2-[4-(trifluoromethylsulfonyloxy)phenyl]-4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethylsulfonyloxy)phenyl]-4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethylsulfonyloxy)phenyl]-4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(Oc2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)cc3)cc2)c(C(=O)O)c1-c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethylsulfonyloxy)phenyl]-4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]benzene-1,3-dicarboxylic acid?
The InChIKey is ZFHNFSCQOJLYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F6O11S2/c29-27(30,31)46(39,40)44-19-9-3-16(4-10-19)15-1-7-18(8-2-15)43-22-14-13-21(25(35)36)23(24(22)26(37)38)17-5-11-20(12-6-17)45-47(41,42)28(32,33)34/h1-14H,(H,35,36)(H,37,38).
What are the key properties of 2-[4-(trifluoromethylsulfonyloxy)phenyl]-4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]benzene-1,3-dicarboxylic acid?
2-[4-(trifluoromethylsulfonyloxy)phenyl]-4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]benzene-1,3-dicarboxylic acid has a molecular weight of 706.55 g/mol, XLogP of 6.67, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethylsulfonyloxy)phenyl]-4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22336541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).