[(1S)-1-(4-fluorophenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate

C17H17FO4S — CID 29435492

IUPAC[(1S)-1-(4-fluorophenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)O[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C17H17FO4S/c1-11-4-9-15(23(3,20)21)10-16(11)17(19)22-12(2)13-5-7-14(18)8-6-13/h4-10,12H,1-3H3/t12-/m0/s1
InChIKeyCPPSJFXXETYOAQ-LBPRGKRZSA-N
MW336.38 g/mol
LogP3.46
Rot. Bonds4

About [(1S)-1-(4-fluorophenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate

[(1S)-1-(4-fluorophenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 29435492) has the molecular formula C17H17FO4S and a molecular weight of 336.38 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID29435492
Molecular FormulaC17H17FO4S
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Name[(1S)-1-(4-fluorophenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)O[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C17H17FO4S/c1-11-4-9-15(23(3,20)21)10-16(11)17(19)22-12(2)13-5-7-14(18)8-6-13/h4-10,12H,1-3H3/t12-/m0/s1
InChIKeyCPPSJFXXETYOAQ-LBPRGKRZSA-N
XLogP3.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 16518158
[(1R)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 7252993
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 7849601
[(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxy-3-methylbenzoate
CID 7840325
[4-(4-fluorophenyl)-4-oxobutyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849743
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 8577906
[(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxybenzoate
CID 7890575
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 7849248
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 55391996
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 9059206
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 18091987
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 8577872

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate (CID 29435492) is [(1S)-1-(4-fluorophenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)O[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is CPPSJFXXETYOAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17FO4S/c1-11-4-9-15(23(3,20)21)10-16(11)17(19)22-12(2)13-5-7-14(18)8-6-13/h4-10,12H,1-3H3/t12-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate?
[(1S)-1-(4-fluorophenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 336.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 29435492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).