2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid

C21H19FO4S — CID 46203589

IUPAC2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid
SMILESCc1cc(S(C)(=O)=O)ccc1Cc1cc(CC(=O)O)cc2ccc(F)cc12
InChIInChI=1S/C21H19FO4S/c1-13-7-19(27(2,25)26)6-4-15(13)11-17-9-14(10-21(23)24)8-16-3-5-18(22)12-20(16)17/h3-9,12H,10-11H2,1-2H3,(H,23,24)
InChIKeyIIVMLJUWSCHWAT-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.91
Rot. Bonds5

About 2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid

2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid (PubChem CID 46203589) has the molecular formula C21H19FO4S and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid
PubChem CID46203589
Molecular FormulaC21H19FO4S
Molecular Weight386.44 g/mol
Exact Mass386.10
IUPAC Name2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid
SMILESCc1cc(S(C)(=O)=O)ccc1Cc1cc(CC(=O)O)cc2ccc(F)cc12
InChIInChI=1S/C21H19FO4S/c1-13-7-19(27(2,25)26)6-4-15(13)11-17-9-14(10-21(23)24)8-16-3-5-18(22)12-20(16)17/h3-9,12H,10-11H2,1-2H3,(H,23,24)
InChIKeyIIVMLJUWSCHWAT-UHFFFAOYSA-N
XLogP3.91
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Sulindac Sulfone
CID 5472495
(2S)-2-[6-(methylsulfanyl)naphthalen-2-yl]propanoic acid
CID 46861569
(Z)-5-Fluoro-2-methyl-1-[p-(methylsulfonyl)benzylidene]indene-3-acetic acid
CID 6158261
3-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yl)propanoic acid
CID 11574877
6-Methylthio-2-naphthyl-alpha-methylacetic acid
CID 20335119
5-Hydroxy-4-(4-methanesulfonyl-phenyl)-5-methyl-3-naphthalen-2-yl-5H-furan-2-one
CID 21472754
(2R)-2-(6-methylsulfanylnaphthalen-2-yl)propanoic acid
CID 124464431
2-(6-Methylsulfonylnaphthalen-2-yl)propanoic acid
CID 129056875
{6-Chloro-4-[4-(3,5-difluoro-benzenesulfonyl)-phenyl]-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711263
{4-[4-(2-Chloro-benzenesulfonyl)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid
CID 71712074
{6-Fluoro-3-methyl-4-[4-(toluene-2-sulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71712075
2-[6-Fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
CID 114866

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid (CID 46203589) is 2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid is Cc1cc(S(C)(=O)=O)ccc1Cc1cc(CC(=O)O)cc2ccc(F)cc12.
What is the InChIKey of 2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid?
The InChIKey is IIVMLJUWSCHWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO4S/c1-13-7-19(27(2,25)26)6-4-15(13)11-17-9-14(10-21(23)24)8-16-3-5-18(22)12-20(16)17/h3-9,12H,10-11H2,1-2H3,(H,23,24).
What are the key properties of 2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid?
2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid has a molecular weight of 386.44 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 46203589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).