2-[3-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid

C21H16ClFO5S — CID 59803474

IUPAC2-[3-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)O)cc(S(=O)(=O)c2cccc(-c3ccc(F)c(Cl)c3)c2)c1
InChIInChI=1S/C21H16ClFO5S/c1-28-16-7-13(9-21(24)25)8-18(12-16)29(26,27)17-4-2-3-14(10-17)15-5-6-20(23)19(22)11-15/h2-8,10-12H,9H2,1H3,(H,24,25)
InChIKeyBRKYDOPUTZCFAT-UHFFFAOYSA-N
MW434.87 g/mol
LogP4.61
Rot. Bonds6

About 2-[3-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid

2-[3-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid (PubChem CID 59803474) has the molecular formula C21H16ClFO5S and a molecular weight of 434.87 g/mol. Its IUPAC name is 2-[3-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid
PubChem CID59803474
Molecular FormulaC21H16ClFO5S
Molecular Weight434.87 g/mol
Exact Mass434.04
IUPAC Name2-[3-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)O)cc(S(=O)(=O)c2cccc(-c3ccc(F)c(Cl)c3)c2)c1
InChIInChI=1S/C21H16ClFO5S/c1-28-16-7-13(9-21(24)25)8-18(12-16)29(26,27)17-4-2-3-14(10-17)15-5-6-20(23)19(22)11-15/h2-8,10-12H,9H2,1H3,(H,24,25)
InChIKeyBRKYDOPUTZCFAT-UHFFFAOYSA-N
XLogP4.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic 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-[3-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid (CID 59803474) is 2-[3-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid is COc1cc(CC(=O)O)cc(S(=O)(=O)c2cccc(-c3ccc(F)c(Cl)c3)c2)c1.
What is the InChIKey of 2-[3-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid?
The InChIKey is BRKYDOPUTZCFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFO5S/c1-28-16-7-13(9-21(24)25)8-18(12-16)29(26,27)17-4-2-3-14(10-17)15-5-6-20(23)19(22)11-15/h2-8,10-12H,9H2,1H3,(H,24,25).
What are the key properties of 2-[3-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid?
2-[3-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid has a molecular weight of 434.87 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid is sourced from PubChem (CID 59803474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).