methyl 3-(4-fluoro-2-methylphenyl)sulfonylpropanoate

C11H13FO4S — CID 117037058

IUPACmethyl 3-(4-fluoro-2-methylphenyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C11H13FO4S/c1-8-7-9(12)3-4-10(8)17(14,15)6-5-11(13)16-2/h3-4,7H,5-6H2,1-2H3
InChIKeyRLWAYYIJZCCXHU-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.47
Rot. Bonds4

About methyl 3-(4-fluoro-2-methylphenyl)sulfonylpropanoate

methyl 3-(4-fluoro-2-methylphenyl)sulfonylpropanoate (PubChem CID 117037058) has the molecular formula C11H13FO4S and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 3-(4-fluoro-2-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluoro-2-methylphenyl)sulfonylpropanoate
PubChem CID117037058
Molecular FormulaC11H13FO4S
Molecular Weight260.29 g/mol
Exact Mass260.05
IUPAC Namemethyl 3-(4-fluoro-2-methylphenyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C11H13FO4S/c1-8-7-9(12)3-4-10(8)17(14,15)6-5-11(13)16-2/h3-4,7H,5-6H2,1-2H3
InChIKeyRLWAYYIJZCCXHU-UHFFFAOYSA-N
XLogP1.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluoro-2-methylphenyl)sulfonylpropanoate?
The IUPAC name of methyl 3-(4-fluoro-2-methylphenyl)sulfonylpropanoate (CID 117037058) is methyl 3-(4-fluoro-2-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for methyl 3-(4-fluoro-2-methylphenyl)sulfonylpropanoate?
The canonical SMILES for methyl 3-(4-fluoro-2-methylphenyl)sulfonylpropanoate is COC(=O)CCS(=O)(=O)c1ccc(F)cc1C.
What is the InChIKey of methyl 3-(4-fluoro-2-methylphenyl)sulfonylpropanoate?
The InChIKey is RLWAYYIJZCCXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO4S/c1-8-7-9(12)3-4-10(8)17(14,15)6-5-11(13)16-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 3-(4-fluoro-2-methylphenyl)sulfonylpropanoate?
methyl 3-(4-fluoro-2-methylphenyl)sulfonylpropanoate has a molecular weight of 260.29 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluoro-2-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 117037058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).