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

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Related Compounds

2-[3-[3-(2-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid
CID 59803433
2-[3-(3-chloro-4-fluorophenyl)-4-methoxyphenyl]acetic acid
CID 176513648
2-chloro-1-fluoro-4-(3-methoxyphenyl)benzene
CID 91071120
2-[3-[3-(2-chloro-4-fluorophenyl)phenoxy]-5-methoxyphenyl]acetic acid
CID 59803449
2-[3-fluoro-5-(3-methoxyphenyl)phenyl]acetic acid
CID 165436057
2-[3-chloro-4-(3-methoxyphenyl)phenyl]acetic acid
CID 176516046
2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid
CID 25062184
2-[3-(4-chlorophenyl)-5-methoxyphenyl]acetamide
CID 3046237
2-[3-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]sulfonyl]phenyl]acetic acid
CID 59820493
3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid
CID 58056561
2-[3-(carboxymethyl)-4-methoxy-5-phenylphenyl]acetic acid
CID 175958924
3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46023293

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).