methyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate

C12H14F2O4S — CID 154674341

IUPACmethyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate
SMILESCOC(=O)C(CC(F)F)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H14F2O4S/c1-18-12(15)10(7-11(13)14)8-3-5-9(6-4-8)19(2,16)17/h3-6,10-11H,7H2,1-2H3
InChIKeyNNSJTKGPUAXTGR-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.00
Rot. Bonds5

About methyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate

methyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate (PubChem CID 154674341) has the molecular formula C12H14F2O4S and a molecular weight of 292.30 g/mol. Its IUPAC name is methyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate
PubChem CID154674341
Molecular FormulaC12H14F2O4S
Molecular Weight292.30 g/mol
Exact Mass292.06
IUPAC Namemethyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate
SMILESCOC(=O)C(CC(F)F)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H14F2O4S/c1-18-12(15)10(7-11(13)14)8-3-5-9(6-4-8)19(2,16)17/h3-6,10-11H,7H2,1-2H3
InChIKeyNNSJTKGPUAXTGR-UHFFFAOYSA-N
XLogP2.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine
CID 171312805
methyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate
CID 168947878
methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate
CID 171238940
methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 171245659
methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate
CID 117245155
methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 139716321
methyl 4,4-difluoro-2-(1-methylpyrazol-4-yl)butanoate
CID 169116050
methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 81091513
methyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 70280656
(2R)-2-amino-2-(4-methylsulfonylphenyl)ethanol;hydrochloride
CID 142503487
methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237839
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate?
The IUPAC name of methyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate (CID 154674341) is methyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate.
What is the SMILES notation for methyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate?
The canonical SMILES for methyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate is COC(=O)C(CC(F)F)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate?
The InChIKey is NNSJTKGPUAXTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4S/c1-18-12(15)10(7-11(13)14)8-3-5-9(6-4-8)19(2,16)17/h3-6,10-11H,7H2,1-2H3.
What are the key properties of methyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate?
methyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate has a molecular weight of 292.30 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate is sourced from PubChem (CID 154674341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).