2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]propanoic acid

C21H17FO5S — CID 46205209

IUPAC2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]propanoic acid
SMILESCC(C(=O)O)c1cc(C(=O)c2ccc(S(C)(=O)=O)cc2)c2cc(F)ccc2c1
InChIInChI=1S/C21H17FO5S/c1-12(21(24)25)15-9-14-3-6-16(22)11-18(14)19(10-15)20(23)13-4-7-17(8-5-13)28(2,26)27/h3-12H,1-2H3,(H,24,25)
InChIKeyZJOHOVCOSZPNSH-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.80
Rot. Bonds5

About 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]propanoic acid

2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]propanoic acid (PubChem CID 46205209) has the molecular formula C21H17FO5S and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]propanoic acid
PubChem CID46205209
Molecular FormulaC21H17FO5S
Molecular Weight400.43 g/mol
Exact Mass400.08
IUPAC Name2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]propanoic acid
SMILESCC(C(=O)O)c1cc(C(=O)c2ccc(S(C)(=O)=O)cc2)c2cc(F)ccc2c1
InChIInChI=1S/C21H17FO5S/c1-12(21(24)25)15-9-14-3-6-16(22)11-18(14)19(10-15)20(23)13-4-7-17(8-5-13)28(2,26)27/h3-12H,1-2H3,(H,24,25)
InChIKeyZJOHOVCOSZPNSH-UHFFFAOYSA-N
XLogP3.80
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[6-fluoro-4-[4-(methyl-methylidene-oxo-λ6-sulfanyl)benzoyl]naphthalen-2-yl]propanoate
CID 89065579
ethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate
CID 59350811
(2,5-difluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 43337472
2-[4-(4-methylsulfonylbenzoyl)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid
CID 46202635
(4-methylsulfonylphenyl)-(4-propan-2-ylphenyl)methanone
CID 43625045
3-(6-methylsulfonylnaphthalen-2-yl)butan-2-one
CID 159692775
(3,4-difluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 21262866
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid
CID 46203589
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
2,4-difluoro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 75870193
(2,5-difluorophenyl)-(4-propan-2-ylphenyl)methanone
CID 43159824

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]propanoic acid?
The IUPAC name of 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]propanoic acid (CID 46205209) is 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]propanoic acid.
What is the SMILES notation for 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]propanoic acid?
The canonical SMILES for 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]propanoic acid is CC(C(=O)O)c1cc(C(=O)c2ccc(S(C)(=O)=O)cc2)c2cc(F)ccc2c1.
What is the InChIKey of 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]propanoic acid?
The InChIKey is ZJOHOVCOSZPNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FO5S/c1-12(21(24)25)15-9-14-3-6-16(22)11-18(14)19(10-15)20(23)13-4-7-17(8-5-13)28(2,26)27/h3-12H,1-2H3,(H,24,25).
What are the key properties of 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]propanoic acid?
2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]propanoic acid has a molecular weight of 400.43 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 46205209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).