3-[3,5-bis(4-fluorobenzoyl)phenoxy]propane-1-sulfonic acid

C23H18F2O6S — CID 102378972

IUPAC3-[3,5-bis(4-fluorobenzoyl)phenoxy]propane-1-sulfonic acid
SMILESO=C(c1ccc(F)cc1)c1cc(OCCCS(=O)(=O)O)cc(C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H18F2O6S/c24-19-6-2-15(3-7-19)22(26)17-12-18(23(27)16-4-8-20(25)9-5-16)14-21(13-17)31-10-1-11-32(28,29)30/h2-9,12-14H,1,10-11H2,(H,28,29,30)
InChIKeyKFPKWRWTKPGLNY-UHFFFAOYSA-N
MW460.45 g/mol
LogP4.08
Rot. Bonds9

About 3-[3,5-bis(4-fluorobenzoyl)phenoxy]propane-1-sulfonic acid

3-[3,5-bis(4-fluorobenzoyl)phenoxy]propane-1-sulfonic acid (PubChem CID 102378972) has the molecular formula C23H18F2O6S and a molecular weight of 460.45 g/mol. Its IUPAC name is 3-[3,5-bis(4-fluorobenzoyl)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3,5-bis(4-fluorobenzoyl)phenoxy]propane-1-sulfonic acid
PubChem CID102378972
Molecular FormulaC23H18F2O6S
Molecular Weight460.45 g/mol
Exact Mass460.08
IUPAC Name3-[3,5-bis(4-fluorobenzoyl)phenoxy]propane-1-sulfonic acid
SMILESO=C(c1ccc(F)cc1)c1cc(OCCCS(=O)(=O)O)cc(C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H18F2O6S/c24-19-6-2-15(3-7-19)22(26)17-12-18(23(27)16-4-8-20(25)9-5-16)14-21(13-17)31-10-1-11-32(28,29)30/h2-9,12-14H,1,10-11H2,(H,28,29,30)
InChIKeyKFPKWRWTKPGLNY-UHFFFAOYSA-N
XLogP4.08
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-(4-Fluorobenzoyl)-5-methoxyphenyl](4-fluorophenyl)methanone
CID 978567
1-Hydroxy-2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid
CID 13340069
1-Hydroxy-2-oxo-2-[4-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]ethanesulfonic acid
CID 13340095
1-Hydroxy-2-oxo-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid
CID 20437464
2-[4-[3,5-Bis(trifluoromethyl)phenoxy]phenyl]-1-hydroxy-2-oxoethanesulfonic acid
CID 20437470
6,6,6-Trifluoro-1-(3-phenylmethoxyphenyl)hexane-1,5-dione
CID 22340620
2,2,2-Trifluoro-1-[3-(3-phenylmethoxyphenyl)phenyl]ethanone
CID 25018354
3'-[(4-Formylphenoxy)methyl]-2,2'-dimethylbiphenyl-4-yl trifluoromethanesulfonate
CID 57787275
3-(4-Fluorophenyl)-1-(4-methoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 58077537
1-[3-Acetyl-5-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]phenyl]-2-(3-ethylphenyl)ethanone
CID 58419184
3'-Fluoro-2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-carbaldehyde
CID 59342572
(E)-1-(2,5-difluorophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 59347715

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(4-fluorobenzoyl)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[3,5-bis(4-fluorobenzoyl)phenoxy]propane-1-sulfonic acid (CID 102378972) is 3-[3,5-bis(4-fluorobenzoyl)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3,5-bis(4-fluorobenzoyl)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[3,5-bis(4-fluorobenzoyl)phenoxy]propane-1-sulfonic acid is O=C(c1ccc(F)cc1)c1cc(OCCCS(=O)(=O)O)cc(C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[3,5-bis(4-fluorobenzoyl)phenoxy]propane-1-sulfonic acid?
The InChIKey is KFPKWRWTKPGLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2O6S/c24-19-6-2-15(3-7-19)22(26)17-12-18(23(27)16-4-8-20(25)9-5-16)14-21(13-17)31-10-1-11-32(28,29)30/h2-9,12-14H,1,10-11H2,(H,28,29,30).
What are the key properties of 3-[3,5-bis(4-fluorobenzoyl)phenoxy]propane-1-sulfonic acid?
3-[3,5-bis(4-fluorobenzoyl)phenoxy]propane-1-sulfonic acid has a molecular weight of 460.45 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(4-fluorobenzoyl)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 102378972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).