1-(2,5-difluorophenyl)ethyl 3-methylsulfonylbenzoate

C16H14F2O4S — CID 47065480

IUPAC1-(2,5-difluorophenyl)ethyl 3-methylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(C)(=O)=O)c1)c1cc(F)ccc1F
InChIInChI=1S/C16H14F2O4S/c1-10(14-9-12(17)6-7-15(14)18)22-16(19)11-4-3-5-13(8-11)23(2,20)21/h3-10H,1-2H3
InChIKeyXCXYQEHLFSHKJM-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.29
Rot. Bonds4

About 1-(2,5-difluorophenyl)ethyl 3-methylsulfonylbenzoate

1-(2,5-difluorophenyl)ethyl 3-methylsulfonylbenzoate (PubChem CID 47065480) has the molecular formula C16H14F2O4S and a molecular weight of 340.35 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)ethyl 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)ethyl 3-methylsulfonylbenzoate
PubChem CID47065480
Molecular FormulaC16H14F2O4S
Molecular Weight340.35 g/mol
Exact Mass340.06
IUPAC Name1-(2,5-difluorophenyl)ethyl 3-methylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(C)(=O)=O)c1)c1cc(F)ccc1F
InChIInChI=1S/C16H14F2O4S/c1-10(14-9-12(17)6-7-15(14)18)22-16(19)11-4-3-5-13(8-11)23(2,20)21/h3-10H,1-2H3
InChIKeyXCXYQEHLFSHKJM-UHFFFAOYSA-N
XLogP3.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-(2,5-difluorophenyl)ethyl] 3,5-difluoro-4-hydroxybenzoate
CID 97319439
1-(2,4-difluorophenyl)ethyl 3-(methylsulfonylmethyl)benzoate
CID 51124408
1-(2,5-difluorophenyl)ethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55913740
2-(2,5-difluorophenyl)-1-(3-methylsulfonylphenyl)ethanone
CID 114964032
methyl 3-methylsulfonylbenzoate
CID 6432252
1-(2,5-difluorophenyl)-2-(3-methylsulfonylphenoxy)ethanol
CID 109416332
[(1R)-1-(4-fluorophenyl)ethyl] 3-(benzylsulfamoyl)benzoate
CID 7666436
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528831
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 2528641
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate
CID 7768294
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 2528569

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)ethyl 3-methylsulfonylbenzoate?
The IUPAC name of 1-(2,5-difluorophenyl)ethyl 3-methylsulfonylbenzoate (CID 47065480) is 1-(2,5-difluorophenyl)ethyl 3-methylsulfonylbenzoate.
What is the SMILES notation for 1-(2,5-difluorophenyl)ethyl 3-methylsulfonylbenzoate?
The canonical SMILES for 1-(2,5-difluorophenyl)ethyl 3-methylsulfonylbenzoate is CC(OC(=O)c1cccc(S(C)(=O)=O)c1)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)ethyl 3-methylsulfonylbenzoate?
The InChIKey is XCXYQEHLFSHKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O4S/c1-10(14-9-12(17)6-7-15(14)18)22-16(19)11-4-3-5-13(8-11)23(2,20)21/h3-10H,1-2H3.
What are the key properties of 1-(2,5-difluorophenyl)ethyl 3-methylsulfonylbenzoate?
1-(2,5-difluorophenyl)ethyl 3-methylsulfonylbenzoate has a molecular weight of 340.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)ethyl 3-methylsulfonylbenzoate is sourced from PubChem (CID 47065480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).