methyl 2-[4-(dimethylsulfamoyloxy)-3-fluorophenyl]propanoate

C12H16FNO5S — CID 53375484

IUPACmethyl 2-[4-(dimethylsulfamoyloxy)-3-fluorophenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(OS(=O)(=O)N(C)C)c(F)c1
InChIInChI=1S/C12H16FNO5S/c1-8(12(15)18-4)9-5-6-11(10(13)7-9)19-20(16,17)14(2)3/h5-8H,1-4H3
InChIKeyQGSKFWUGMLHGPY-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.29
Rot. Bonds5

About methyl 2-[4-(dimethylsulfamoyloxy)-3-fluorophenyl]propanoate

methyl 2-[4-(dimethylsulfamoyloxy)-3-fluorophenyl]propanoate (PubChem CID 53375484) has the molecular formula C12H16FNO5S and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl 2-[4-(dimethylsulfamoyloxy)-3-fluorophenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(dimethylsulfamoyloxy)-3-fluorophenyl]propanoate
PubChem CID53375484
Molecular FormulaC12H16FNO5S
Molecular Weight305.33 g/mol
Exact Mass305.07
IUPAC Namemethyl 2-[4-(dimethylsulfamoyloxy)-3-fluorophenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(OS(=O)(=O)N(C)C)c(F)c1
InChIInChI=1S/C12H16FNO5S/c1-8(12(15)18-4)9-5-6-11(10(13)7-9)19-20(16,17)14(2)3/h5-8H,1-4H3
InChIKeyQGSKFWUGMLHGPY-UHFFFAOYSA-N
XLogP1.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-(3-fluoro-4-methylsulfonylphenyl)propanoate
CID 124640418
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
methyl 2-(6-fluoronaphthalen-2-yl)propanoate
CID 70591707
methyl 2-(3,4-diethoxyphenyl)propanoate
CID 55071930
methyl (2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)acetate
CID 171201488
methyl 2-[4-(1-aminoethyl)-2-fluorophenoxy]propanoate
CID 113389444
methyl 2-(3-chloro-4-methylsulfanylphenyl)propanoate
CID 70816255
4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116910493
methyl 2-(3-bromo-4-propan-2-yloxyphenyl)propanoate
CID 105426774
methyl 2-(4-ethoxy-3-fluorophenyl)butanoate
CID 116964396
methyl 2-(3,4-dichlorophenyl)propanoate
CID 11402033
methyl 2-[4-(4-acetyloxyphenyl)-3-fluorophenyl]propanoate
CID 18693708

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(dimethylsulfamoyloxy)-3-fluorophenyl]propanoate?
The IUPAC name of methyl 2-[4-(dimethylsulfamoyloxy)-3-fluorophenyl]propanoate (CID 53375484) is methyl 2-[4-(dimethylsulfamoyloxy)-3-fluorophenyl]propanoate.
What is the SMILES notation for methyl 2-[4-(dimethylsulfamoyloxy)-3-fluorophenyl]propanoate?
The canonical SMILES for methyl 2-[4-(dimethylsulfamoyloxy)-3-fluorophenyl]propanoate is COC(=O)C(C)c1ccc(OS(=O)(=O)N(C)C)c(F)c1.
What is the InChIKey of methyl 2-[4-(dimethylsulfamoyloxy)-3-fluorophenyl]propanoate?
The InChIKey is QGSKFWUGMLHGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5S/c1-8(12(15)18-4)9-5-6-11(10(13)7-9)19-20(16,17)14(2)3/h5-8H,1-4H3.
What are the key properties of methyl 2-[4-(dimethylsulfamoyloxy)-3-fluorophenyl]propanoate?
methyl 2-[4-(dimethylsulfamoyloxy)-3-fluorophenyl]propanoate has a molecular weight of 305.33 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(dimethylsulfamoyloxy)-3-fluorophenyl]propanoate is sourced from PubChem (CID 53375484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).