3-[2-(2-cyano-4-ethylsulfonylphenoxy)-4-fluorophenyl]propanoic acid

C18H16FNO5S — CID 11545316

IUPAC3-[2-(2-cyano-4-ethylsulfonylphenoxy)-4-fluorophenyl]propanoic acid
SMILESCCS(=O)(=O)c1ccc(Oc2cc(F)ccc2CCC(=O)O)c(C#N)c1
InChIInChI=1S/C18H16FNO5S/c1-2-26(23,24)15-6-7-16(13(9-15)11-20)25-17-10-14(19)5-3-12(17)4-8-18(21)22/h3,5-7,9-10H,2,4,8H2,1H3,(H,21,22)
InChIKeyYNUGSPBVSRRNFK-UHFFFAOYSA-N
MW377.39 g/mol
LogP3.30
Rot. Bonds7

About 3-[2-(2-cyano-4-ethylsulfonylphenoxy)-4-fluorophenyl]propanoic acid

3-[2-(2-cyano-4-ethylsulfonylphenoxy)-4-fluorophenyl]propanoic acid (PubChem CID 11545316) has the molecular formula C18H16FNO5S and a molecular weight of 377.39 g/mol. Its IUPAC name is 3-[2-(2-cyano-4-ethylsulfonylphenoxy)-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-cyano-4-ethylsulfonylphenoxy)-4-fluorophenyl]propanoic acid
PubChem CID11545316
Molecular FormulaC18H16FNO5S
Molecular Weight377.39 g/mol
Exact Mass377.07
IUPAC Name3-[2-(2-cyano-4-ethylsulfonylphenoxy)-4-fluorophenyl]propanoic acid
SMILESCCS(=O)(=O)c1ccc(Oc2cc(F)ccc2CCC(=O)O)c(C#N)c1
InChIInChI=1S/C18H16FNO5S/c1-2-26(23,24)15-6-7-16(13(9-15)11-20)25-17-10-14(19)5-3-12(17)4-8-18(21)22/h3,5-7,9-10H,2,4,8H2,1H3,(H,21,22)
InChIKeyYNUGSPBVSRRNFK-UHFFFAOYSA-N
XLogP3.30
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyano-4-ethylsulfonylphenoxy)-4-fluorophenyl]propanoic acid?
The IUPAC name of 3-[2-(2-cyano-4-ethylsulfonylphenoxy)-4-fluorophenyl]propanoic acid (CID 11545316) is 3-[2-(2-cyano-4-ethylsulfonylphenoxy)-4-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[2-(2-cyano-4-ethylsulfonylphenoxy)-4-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[2-(2-cyano-4-ethylsulfonylphenoxy)-4-fluorophenyl]propanoic acid is CCS(=O)(=O)c1ccc(Oc2cc(F)ccc2CCC(=O)O)c(C#N)c1.
What is the InChIKey of 3-[2-(2-cyano-4-ethylsulfonylphenoxy)-4-fluorophenyl]propanoic acid?
The InChIKey is YNUGSPBVSRRNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO5S/c1-2-26(23,24)15-6-7-16(13(9-15)11-20)25-17-10-14(19)5-3-12(17)4-8-18(21)22/h3,5-7,9-10H,2,4,8H2,1H3,(H,21,22).
What are the key properties of 3-[2-(2-cyano-4-ethylsulfonylphenoxy)-4-fluorophenyl]propanoic acid?
3-[2-(2-cyano-4-ethylsulfonylphenoxy)-4-fluorophenyl]propanoic acid has a molecular weight of 377.39 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyano-4-ethylsulfonylphenoxy)-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 11545316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).