1-(2,4-difluorophenyl)ethyl 3-(methylsulfonylmethyl)benzoate

C17H16F2O4S — CID 51124408

IUPAC1-(2,4-difluorophenyl)ethyl 3-(methylsulfonylmethyl)benzoate
SMILESCC(OC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccc(F)cc1F
InChIInChI=1S/C17H16F2O4S/c1-11(15-7-6-14(18)9-16(15)19)23-17(20)13-5-3-4-12(8-13)10-24(2,21)22/h3-9,11H,10H2,1-2H3
InChIKeyMRXIYSFADXYQJS-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.43
Rot. Bonds5

About 1-(2,4-difluorophenyl)ethyl 3-(methylsulfonylmethyl)benzoate

1-(2,4-difluorophenyl)ethyl 3-(methylsulfonylmethyl)benzoate (PubChem CID 51124408) has the molecular formula C17H16F2O4S and a molecular weight of 354.37 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)ethyl 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)ethyl 3-(methylsulfonylmethyl)benzoate
PubChem CID51124408
Molecular FormulaC17H16F2O4S
Molecular Weight354.37 g/mol
Exact Mass354.07
IUPAC Name1-(2,4-difluorophenyl)ethyl 3-(methylsulfonylmethyl)benzoate
SMILESCC(OC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccc(F)cc1F
InChIInChI=1S/C17H16F2O4S/c1-11(15-7-6-14(18)9-16(15)19)23-17(20)13-5-3-4-12(8-13)10-24(2,21)22/h3-9,11H,10H2,1-2H3
InChIKeyMRXIYSFADXYQJS-UHFFFAOYSA-N
XLogP3.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 55423609
1-(2,5-difluorophenyl)ethyl 3-methylsulfonylbenzoate
CID 47065480
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974519
methyl 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzoate
CID 124572671
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836907
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 46825905
1-(2,4-difluorophenyl)ethyl acetate
CID 141098399
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974758
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974565
N-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(methylsulfonylmethyl)benzamide
CID 51959885
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752881
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836815

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)ethyl 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of 1-(2,4-difluorophenyl)ethyl 3-(methylsulfonylmethyl)benzoate (CID 51124408) is 1-(2,4-difluorophenyl)ethyl 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for 1-(2,4-difluorophenyl)ethyl 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for 1-(2,4-difluorophenyl)ethyl 3-(methylsulfonylmethyl)benzoate is CC(OC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)ethyl 3-(methylsulfonylmethyl)benzoate?
The InChIKey is MRXIYSFADXYQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O4S/c1-11(15-7-6-14(18)9-16(15)19)23-17(20)13-5-3-4-12(8-13)10-24(2,21)22/h3-9,11H,10H2,1-2H3.
What are the key properties of 1-(2,4-difluorophenyl)ethyl 3-(methylsulfonylmethyl)benzoate?
1-(2,4-difluorophenyl)ethyl 3-(methylsulfonylmethyl)benzoate has a molecular weight of 354.37 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)ethyl 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 51124408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).