3-[3-(trifluoromethylsulfonyloxy)phenyl]-6-[4-[3-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phthalic acid

C28H16F6O11S2 — CID 22336533

IUPAC3-[3-(trifluoromethylsulfonyloxy)phenyl]-6-[4-[3-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phthalic acid
SMILESO=C(O)c1c(Oc2ccc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3)cc2)ccc(-c2cccc(OS(=O)(=O)C(F)(F)F)c2)c1C(=O)O
InChIInChI=1S/C28H16F6O11S2/c29-27(30,31)46(39,40)44-19-5-1-3-16(13-19)15-7-9-18(10-8-15)43-22-12-11-21(23(25(35)36)24(22)26(37)38)17-4-2-6-20(14-17)45-47(41,42)28(32,33)34/h1-14H,(H,35,36)(H,37,38)
InChIKeyTWUGXLBGWFPSGS-UHFFFAOYSA-N
MW706.55 g/mol
LogP6.67
Rot. Bonds10

About 3-[3-(trifluoromethylsulfonyloxy)phenyl]-6-[4-[3-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phthalic acid

3-[3-(trifluoromethylsulfonyloxy)phenyl]-6-[4-[3-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phthalic acid (PubChem CID 22336533) has the molecular formula C28H16F6O11S2 and a molecular weight of 706.55 g/mol. Its IUPAC name is 3-[3-(trifluoromethylsulfonyloxy)phenyl]-6-[4-[3-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phthalic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethylsulfonyloxy)phenyl]-6-[4-[3-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phthalic acid
PubChem CID22336533
Molecular FormulaC28H16F6O11S2
Molecular Weight706.55 g/mol
Exact Mass706.00
IUPAC Name3-[3-(trifluoromethylsulfonyloxy)phenyl]-6-[4-[3-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phthalic acid
SMILESO=C(O)c1c(Oc2ccc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3)cc2)ccc(-c2cccc(OS(=O)(=O)C(F)(F)F)c2)c1C(=O)O
InChIInChI=1S/C28H16F6O11S2/c29-27(30,31)46(39,40)44-19-5-1-3-16(13-19)15-7-9-18(10-8-15)43-22-12-11-21(23(25(35)36)24(22)26(37)38)17-4-2-6-20(14-17)45-47(41,42)28(32,33)34/h1-14H,(H,35,36)(H,37,38)
InChIKeyTWUGXLBGWFPSGS-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethylsulfonyloxy)phenyl]-6-[4-[3-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phthalic acid?
The IUPAC name of 3-[3-(trifluoromethylsulfonyloxy)phenyl]-6-[4-[3-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phthalic acid (CID 22336533) is 3-[3-(trifluoromethylsulfonyloxy)phenyl]-6-[4-[3-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phthalic acid.
What is the SMILES notation for 3-[3-(trifluoromethylsulfonyloxy)phenyl]-6-[4-[3-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phthalic acid?
The canonical SMILES for 3-[3-(trifluoromethylsulfonyloxy)phenyl]-6-[4-[3-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phthalic acid is O=C(O)c1c(Oc2ccc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3)cc2)ccc(-c2cccc(OS(=O)(=O)C(F)(F)F)c2)c1C(=O)O.
What is the InChIKey of 3-[3-(trifluoromethylsulfonyloxy)phenyl]-6-[4-[3-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phthalic acid?
The InChIKey is TWUGXLBGWFPSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F6O11S2/c29-27(30,31)46(39,40)44-19-5-1-3-16(13-19)15-7-9-18(10-8-15)43-22-12-11-21(23(25(35)36)24(22)26(37)38)17-4-2-6-20(14-17)45-47(41,42)28(32,33)34/h1-14H,(H,35,36)(H,37,38).
What are the key properties of 3-[3-(trifluoromethylsulfonyloxy)phenyl]-6-[4-[3-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phthalic acid?
3-[3-(trifluoromethylsulfonyloxy)phenyl]-6-[4-[3-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phthalic 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 3-[3-(trifluoromethylsulfonyloxy)phenyl]-6-[4-[3-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phthalic acid is sourced from PubChem (CID 22336533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).