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

C21H17FO5S — CID 59803433

IUPAC2-[3-[3-(2-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)O)cc(S(=O)(=O)c2cccc(-c3ccccc3F)c2)c1
InChIInChI=1S/C21H17FO5S/c1-27-16-9-14(11-21(23)24)10-18(13-16)28(25,26)17-6-4-5-15(12-17)19-7-2-3-8-20(19)22/h2-10,12-13H,11H2,1H3,(H,23,24)
InChIKeyUYFYQAQVVQUYGP-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.96
Rot. Bonds6

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

2-[3-[3-(2-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid (PubChem CID 59803433) has the molecular formula C21H17FO5S and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[3-[3-(2-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(2-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid
PubChem CID59803433
Molecular FormulaC21H17FO5S
Molecular Weight400.43 g/mol
Exact Mass400.08
IUPAC Name2-[3-[3-(2-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)O)cc(S(=O)(=O)c2cccc(-c3ccccc3F)c2)c1
InChIInChI=1S/C21H17FO5S/c1-27-16-9-14(11-21(23)24)10-18(13-16)28(25,26)17-6-4-5-15(12-17)19-7-2-3-8-20(19)22/h2-10,12-13H,11H2,1H3,(H,23,24)
InChIKeyUYFYQAQVVQUYGP-UHFFFAOYSA-N
XLogP3.96
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid
CID 59803474
2-[2-(3-methoxyphenyl)phenyl]acetic acid
CID 2759556
2-[3-(carboxymethyl)-4-methoxy-5-phenylphenyl]acetic acid
CID 175958924
2-[3-(2-fluorophenyl)phenoxy]acetic acid
CID 39349094
2-[3-ethoxy-5-[2-phenyl-6-(trifluoromethoxy)phenyl]sulfonylphenyl]acetic acid
CID 141170423
2-[3-[3-(2-chloro-4-fluorophenyl)phenoxy]-5-methoxyphenyl]acetic acid
CID 59803449
2-[5-(2-fluorophenyl)-6-methoxy-3-pyridinyl]acetic acid
CID 131870062
3-(2-fluorophenyl)benzenesulfonamide
CID 71091103
2-[3-fluoro-5-(3-methoxyphenyl)phenyl]acetic acid
CID 165436057
2-(3,4-difluoro-5-phenylphenyl)acetic acid
CID 117372910
2-[3-chloro-4-(3-methoxyphenyl)phenyl]acetic acid
CID 176516046
3-[1-[3-(2-fluoro-4-methoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid
CID 58056451

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[3-(2-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid (CID 59803433) is 2-[3-[3-(2-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-(2-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[3-(2-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid is COc1cc(CC(=O)O)cc(S(=O)(=O)c2cccc(-c3ccccc3F)c2)c1.
What is the InChIKey of 2-[3-[3-(2-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid?
The InChIKey is UYFYQAQVVQUYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FO5S/c1-27-16-9-14(11-21(23)24)10-18(13-16)28(25,26)17-6-4-5-15(12-17)19-7-2-3-8-20(19)22/h2-10,12-13H,11H2,1H3,(H,23,24).
What are the key properties of 2-[3-[3-(2-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid?
2-[3-[3-(2-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid has a molecular weight of 400.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid is sourced from PubChem (CID 59803433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).