2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(3-fluorophenoxy)propanoic acid

C23H18FNO5S — CID 23505537

IUPAC2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(3-fluorophenoxy)propanoic acid
SMILESN#Cc1ccc(-c2ccc(S(=O)(=O)CC(COc3cccc(F)c3)C(=O)O)cc2)cc1
InChIInChI=1S/C23H18FNO5S/c24-20-2-1-3-21(12-20)30-14-19(23(26)27)15-31(28,29)22-10-8-18(9-11-22)17-6-4-16(13-25)5-7-17/h1-12,19H,14-15H2,(H,26,27)
InChIKeyAGXKMNRYHJYDJI-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.92
Rot. Bonds8

About 2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(3-fluorophenoxy)propanoic acid

2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(3-fluorophenoxy)propanoic acid (PubChem CID 23505537) has the molecular formula C23H18FNO5S and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(3-fluorophenoxy)propanoic acid.

Molecular Properties

Compound Name2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(3-fluorophenoxy)propanoic acid
PubChem CID23505537
Molecular FormulaC23H18FNO5S
Molecular Weight439.46 g/mol
Exact Mass439.09
IUPAC Name2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(3-fluorophenoxy)propanoic acid
SMILESN#Cc1ccc(-c2ccc(S(=O)(=O)CC(COc3cccc(F)c3)C(=O)O)cc2)cc1
InChIInChI=1S/C23H18FNO5S/c24-20-2-1-3-21(12-20)30-14-19(23(26)27)15-31(28,29)22-10-8-18(9-11-22)17-6-4-16(13-25)5-7-17/h1-12,19H,14-15H2,(H,26,27)
InChIKeyAGXKMNRYHJYDJI-UHFFFAOYSA-N
XLogP3.92
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-phenoxypropanoic acid
CID 23505534
2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-N-hydroxy-3-phenoxypropanamide
CID 23505538
4-[3-(3-fluorophenoxy)propoxy]benzonitrile
CID 43289409
(2R)-2-[(3-fluorophenoxy)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 159677204
(2-chloro-4-cyanophenyl) 2-(3-fluorophenoxy)acetate
CID 8928410
2-[4-(4-cyanophenyl)phenoxy]-N-(3-fluorophenyl)acetamide
CID 7966651
N-(4-cyanophenyl)-2-(3-fluorophenoxy)propanamide
CID 43176837
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8915640
3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile
CID 63901285
2-(acetylsulfanylmethyl)-3-(4-cyanophenoxy)propanoic acid
CID 22961243
3,3,3-trifluoro-2-[(3-fluorophenyl)sulfonylmethyl]propanoic acid
CID 80996727
N-(3-cyanophenyl)-2-(3-fluorophenoxy)acetamide
CID 2709220

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(3-fluorophenoxy)propanoic acid?
The IUPAC name of 2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(3-fluorophenoxy)propanoic acid (CID 23505537) is 2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(3-fluorophenoxy)propanoic acid.
What is the SMILES notation for 2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(3-fluorophenoxy)propanoic acid?
The canonical SMILES for 2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(3-fluorophenoxy)propanoic acid is N#Cc1ccc(-c2ccc(S(=O)(=O)CC(COc3cccc(F)c3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(3-fluorophenoxy)propanoic acid?
The InChIKey is AGXKMNRYHJYDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO5S/c24-20-2-1-3-21(12-20)30-14-19(23(26)27)15-31(28,29)22-10-8-18(9-11-22)17-6-4-16(13-25)5-7-17/h1-12,19H,14-15H2,(H,26,27).
What are the key properties of 2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(3-fluorophenoxy)propanoic acid?
2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(3-fluorophenoxy)propanoic acid has a molecular weight of 439.46 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(3-fluorophenoxy)propanoic acid is sourced from PubChem (CID 23505537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).