ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate

C14H18BrFO4S — CID 66577925

IUPACethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(C)(CCc1ccc(Br)cc1F)S(C)(=O)=O
InChIInChI=1S/C14H18BrFO4S/c1-4-20-13(17)14(2,21(3,18)19)8-7-10-5-6-11(15)9-12(10)16/h5-6,9H,4,7-8H2,1-3H3
InChIKeyBQQLAKUHEYBNGD-UHFFFAOYSA-N
MW381.26 g/mol
LogP2.89
Rot. Bonds6

About ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate

ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate (PubChem CID 66577925) has the molecular formula C14H18BrFO4S and a molecular weight of 381.26 g/mol. Its IUPAC name is ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate
PubChem CID66577925
Molecular FormulaC14H18BrFO4S
Molecular Weight381.26 g/mol
Exact Mass380.01
IUPAC Nameethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(C)(CCc1ccc(Br)cc1F)S(C)(=O)=O
InChIInChI=1S/C14H18BrFO4S/c1-4-20-13(17)14(2,21(3,18)19)8-7-10-5-6-11(15)9-12(10)16/h5-6,9H,4,7-8H2,1-3H3
InChIKeyBQQLAKUHEYBNGD-UHFFFAOYSA-N
XLogP2.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-one
CID 114968442
ethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
CID 86668759
ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 117047713
ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 82973567
ethyl 3-(4-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62399012
4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 158962085
3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one
CID 116560259
ethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate
CID 71477709
ethyl 2-(5-bromo-2-fluorophenoxy)-2,2-difluoroacetate
CID 114671586
4-bromo-1-(2-tert-butylsulfinylethyl)-2-fluorobenzene
CID 167642800
1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one
CID 43438813
diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 46202880

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate?
The IUPAC name of ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate (CID 66577925) is ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate is CCOC(=O)C(C)(CCc1ccc(Br)cc1F)S(C)(=O)=O.
What is the InChIKey of ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate?
The InChIKey is BQQLAKUHEYBNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFO4S/c1-4-20-13(17)14(2,21(3,18)19)8-7-10-5-6-11(15)9-12(10)16/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate?
ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate has a molecular weight of 381.26 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 66577925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).