ethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate

C22H19FO5S — CID 59350811

IUPACethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate
SMILESCCOC(=O)Cc1cc(C(=O)c2ccc(S(C)(=O)=O)cc2)c2cc(F)ccc2c1
InChIInChI=1S/C22H19FO5S/c1-3-28-21(24)12-14-10-16-4-7-17(23)13-19(16)20(11-14)22(25)15-5-8-18(9-6-15)29(2,26)27/h4-11,13H,3,12H2,1-2H3
InChIKeyLEOZEISMTCOOAS-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.72
Rot. Bonds6

About ethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate

ethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate (PubChem CID 59350811) has the molecular formula C22H19FO5S and a molecular weight of 414.45 g/mol. Its IUPAC name is ethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate
PubChem CID59350811
Molecular FormulaC22H19FO5S
Molecular Weight414.45 g/mol
Exact Mass414.09
IUPAC Nameethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate
SMILESCCOC(=O)Cc1cc(C(=O)c2ccc(S(C)(=O)=O)cc2)c2cc(F)ccc2c1
InChIInChI=1S/C22H19FO5S/c1-3-28-21(24)12-14-10-16-4-7-17(23)13-19(16)20(11-14)22(25)15-5-8-18(9-6-15)29(2,26)27/h4-11,13H,3,12H2,1-2H3
InChIKeyLEOZEISMTCOOAS-UHFFFAOYSA-N
XLogP3.72
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(6-amino-4-benzoylnaphthalen-2-yl)acetate
CID 154107970
2-[4-(4-methylsulfonylbenzoyl)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid
CID 46202635
2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]propanoic acid
CID 46205209
2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid
CID 46203589
(2,5-difluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 43337472
methyl 2-[6-fluoro-4-[4-(methyl-methylidene-oxo-λ6-sulfanyl)benzoyl]naphthalen-2-yl]propanoate
CID 89065579
2-[7-(4-methylsulfonylbenzoyl)-1-benzothiophen-5-yl]acetic acid
CID 21268535
(4-ethylphenyl)-(4-methylsulfonylphenyl)methanone
CID 43338338
2-(2,4-difluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 11370314
2-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 115736591
ethyl 2-[5-fluoro-2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
CID 66936503
2-[6-fluoro-4-[[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetic acid
CID 59350804

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate (CID 59350811) is ethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate is CCOC(=O)Cc1cc(C(=O)c2ccc(S(C)(=O)=O)cc2)c2cc(F)ccc2c1.
What is the InChIKey of ethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate?
The InChIKey is LEOZEISMTCOOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO5S/c1-3-28-21(24)12-14-10-16-4-7-17(23)13-19(16)20(11-14)22(25)15-5-8-18(9-6-15)29(2,26)27/h4-11,13H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate?
ethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate has a molecular weight of 414.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate is sourced from PubChem (CID 59350811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).