[2-(4-fluorophenyl)-2-oxoethyl] 3-naphthalen-2-ylsulfonylpropanoate

C21H17FO5S — CID 19646566

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 3-naphthalen-2-ylsulfonylpropanoate
SMILESO=C(CCS(=O)(=O)c1ccc2ccccc2c1)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17FO5S/c22-18-8-5-16(6-9-18)20(23)14-27-21(24)11-12-28(25,26)19-10-7-15-3-1-2-4-17(15)13-19/h1-10,13H,11-12,14H2
InChIKeyCPZRHXCZVTYFKU-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.57
Rot. Bonds7

About [2-(4-fluorophenyl)-2-oxoethyl] 3-naphthalen-2-ylsulfonylpropanoate

[2-(4-fluorophenyl)-2-oxoethyl] 3-naphthalen-2-ylsulfonylpropanoate (PubChem CID 19646566) has the molecular formula C21H17FO5S and a molecular weight of 400.43 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 3-naphthalen-2-ylsulfonylpropanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 3-naphthalen-2-ylsulfonylpropanoate
PubChem CID19646566
Molecular FormulaC21H17FO5S
Molecular Weight400.43 g/mol
Exact Mass400.08
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 3-naphthalen-2-ylsulfonylpropanoate
SMILESO=C(CCS(=O)(=O)c1ccc2ccccc2c1)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17FO5S/c22-18-8-5-16(6-9-18)20(23)14-27-21(24)11-12-28(25,26)19-10-7-15-3-1-2-4-17(15)13-19/h1-10,13H,11-12,14H2
InChIKeyCPZRHXCZVTYFKU-UHFFFAOYSA-N
XLogP3.57
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 3-(4-methoxyphenyl)sulfonylpropanoate
CID 19646576
[2-(4-fluorophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 1158068
[2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 8676628
naphthalen-1-ylmethyl 3-(4-fluorophenyl)sulfonylpropanoate
CID 7624005
1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylpropan-1-one
CID 5225625
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonylamino]butanoate
CID 7993662
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16556432
phenacyl 4-(naphthalen-2-ylamino)-4-oxobutanoate
CID 2268864
1-(4-bromophenyl)-2-naphthalen-2-ylsulfonylethanone
CID 7342256
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954284
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7651148
phenacyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 2357304

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 3-naphthalen-2-ylsulfonylpropanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 3-naphthalen-2-ylsulfonylpropanoate (CID 19646566) is [2-(4-fluorophenyl)-2-oxoethyl] 3-naphthalen-2-ylsulfonylpropanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 3-naphthalen-2-ylsulfonylpropanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 3-naphthalen-2-ylsulfonylpropanoate is O=C(CCS(=O)(=O)c1ccc2ccccc2c1)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 3-naphthalen-2-ylsulfonylpropanoate?
The InChIKey is CPZRHXCZVTYFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FO5S/c22-18-8-5-16(6-9-18)20(23)14-27-21(24)11-12-28(25,26)19-10-7-15-3-1-2-4-17(15)13-19/h1-10,13H,11-12,14H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 3-naphthalen-2-ylsulfonylpropanoate?
[2-(4-fluorophenyl)-2-oxoethyl] 3-naphthalen-2-ylsulfonylpropanoate has a molecular weight of 400.43 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 3-naphthalen-2-ylsulfonylpropanoate is sourced from PubChem (CID 19646566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).