methyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate

C13H17FO4S — CID 166235869

IUPACmethyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)Cc1cc(C)ccc1F
InChIInChI=1S/C13H17FO4S/c1-9-4-5-12(14)11(6-9)8-19(16,17)7-10(2)13(15)18-3/h4-6,10H,7-8H2,1-3H3
InChIKeyMQYSMNIBCMZQMK-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.86
Rot. Bonds5

About methyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate

methyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate (PubChem CID 166235869) has the molecular formula C13H17FO4S and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate
PubChem CID166235869
Molecular FormulaC13H17FO4S
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Namemethyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)Cc1cc(C)ccc1F
InChIInChI=1S/C13H17FO4S/c1-9-4-5-12(14)11(6-9)8-19(16,17)7-10(2)13(15)18-3/h4-6,10H,7-8H2,1-3H3
InChIKeyMQYSMNIBCMZQMK-UHFFFAOYSA-N
XLogP1.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate
CID 112652314
methyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate
CID 58036872
tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate
CID 166490305
1-[(2,5-difluorophenyl)methylsulfonyl]propan-2-amine
CID 81189091
methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate
CID 66115596
methyl (2S)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylsulfamoyl]-2-methylpropanoate
CID 124588411
methyl 3-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-hydroxypropanoate
CID 103878696
methyl 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]-2-methylpropanoate
CID 66114257
1-(2-fluoro-5-methylphenyl)-4-methylpentan-2-one
CID 149183535
3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid
CID 114055340
methyl (2S)-3-fluorosulfonyl-2-methylpropanoate
CID 124709340
methyl 3-[(3-ethynylphenyl)methylsulfonyl]-2-methylpropanoate
CID 167941278

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate (CID 166235869) is methyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate is COC(=O)C(C)CS(=O)(=O)Cc1cc(C)ccc1F.
What is the InChIKey of methyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate?
The InChIKey is MQYSMNIBCMZQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4S/c1-9-4-5-12(14)11(6-9)8-19(16,17)7-10(2)13(15)18-3/h4-6,10H,7-8H2,1-3H3.
What are the key properties of methyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate?
methyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate has a molecular weight of 288.34 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate is sourced from PubChem (CID 166235869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).