2-[4-(4-methylsulfonylbenzoyl)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid

C21H15F3O5S — CID 46202635

IUPAC2-[4-(4-methylsulfonylbenzoyl)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(C(=O)c2cc(CC(=O)O)cc3ccc(C(F)(F)F)cc23)cc1
InChIInChI=1S/C21H15F3O5S/c1-30(28,29)16-6-3-13(4-7-16)20(27)18-9-12(10-19(25)26)8-14-2-5-15(11-17(14)18)21(22,23)24/h2-9,11H,10H2,1H3,(H,25,26)
InChIKeyRKTXEUUTPKVYMH-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.12
Rot. Bonds5

About 2-[4-(4-methylsulfonylbenzoyl)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid

2-[4-(4-methylsulfonylbenzoyl)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid (PubChem CID 46202635) has the molecular formula C21H15F3O5S and a molecular weight of 436.41 g/mol. Its IUPAC name is 2-[4-(4-methylsulfonylbenzoyl)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methylsulfonylbenzoyl)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid
PubChem CID46202635
Molecular FormulaC21H15F3O5S
Molecular Weight436.41 g/mol
Exact Mass436.06
IUPAC Name2-[4-(4-methylsulfonylbenzoyl)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(C(=O)c2cc(CC(=O)O)cc3ccc(C(F)(F)F)cc23)cc1
InChIInChI=1S/C21H15F3O5S/c1-30(28,29)16-6-3-13(4-7-16)20(27)18-9-12(10-19(25)26)8-14-2-5-15(11-17(14)18)21(22,23)24/h2-9,11H,10H2,1H3,(H,25,26)
InChIKeyRKTXEUUTPKVYMH-UHFFFAOYSA-N
XLogP4.12
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(1,1-difluoroethyl)-4-(4-methylsulfinylbenzoyl)naphthalen-2-yl]acetic acid
CID 91011519
2-[7-(4-methylsulfonylbenzoyl)-1-benzothiophen-5-yl]acetic acid
CID 21268535
ethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate
CID 59350811
2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid
CID 46203589
2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]propanoic acid
CID 46205209
1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone
CID 16753959
2-(4-methylsulfonylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 5223974
2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 58516131
2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 22490524
1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone
CID 158410990
2-[6-fluoro-4-[[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetic acid
CID 59350804
3-(acetylsulfamoyl)-6-(trifluoromethyl)phenanthrene-9-carboxylic acid
CID 632766

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylsulfonylbenzoyl)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-methylsulfonylbenzoyl)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid (CID 46202635) is 2-[4-(4-methylsulfonylbenzoyl)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methylsulfonylbenzoyl)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methylsulfonylbenzoyl)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid is CS(=O)(=O)c1ccc(C(=O)c2cc(CC(=O)O)cc3ccc(C(F)(F)F)cc23)cc1.
What is the InChIKey of 2-[4-(4-methylsulfonylbenzoyl)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid?
The InChIKey is RKTXEUUTPKVYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3O5S/c1-30(28,29)16-6-3-13(4-7-16)20(27)18-9-12(10-19(25)26)8-14-2-5-15(11-17(14)18)21(22,23)24/h2-9,11H,10H2,1H3,(H,25,26).
What are the key properties of 2-[4-(4-methylsulfonylbenzoyl)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid?
2-[4-(4-methylsulfonylbenzoyl)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid has a molecular weight of 436.41 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylsulfonylbenzoyl)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid is sourced from PubChem (CID 46202635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).