methyl 3-methoxy-2-[2-(2-methylsulfonylphenyl)acetyl]oxypropanoate

C14H18O7S — CID 119038624

IUPACmethyl 3-methoxy-2-[2-(2-methylsulfonylphenyl)acetyl]oxypropanoate
SMILESCOCC(OC(=O)Cc1ccccc1S(C)(=O)=O)C(=O)OC
InChIInChI=1S/C14H18O7S/c1-19-9-11(14(16)20-2)21-13(15)8-10-6-4-5-7-12(10)22(3,17)18/h4-7,11H,8-9H2,1-3H3
InChIKeyDEJZSXOOUQFTQF-UHFFFAOYSA-N
MW330.36 g/mol
LogP0.36
Rot. Bonds7

About methyl 3-methoxy-2-[2-(2-methylsulfonylphenyl)acetyl]oxypropanoate

methyl 3-methoxy-2-[2-(2-methylsulfonylphenyl)acetyl]oxypropanoate (PubChem CID 119038624) has the molecular formula C14H18O7S and a molecular weight of 330.36 g/mol. Its IUPAC name is methyl 3-methoxy-2-[2-(2-methylsulfonylphenyl)acetyl]oxypropanoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-[2-(2-methylsulfonylphenyl)acetyl]oxypropanoate
PubChem CID119038624
Molecular FormulaC14H18O7S
Molecular Weight330.36 g/mol
Exact Mass330.08
IUPAC Namemethyl 3-methoxy-2-[2-(2-methylsulfonylphenyl)acetyl]oxypropanoate
SMILESCOCC(OC(=O)Cc1ccccc1S(C)(=O)=O)C(=O)OC
InChIInChI=1S/C14H18O7S/c1-19-9-11(14(16)20-2)21-13(15)8-10-6-4-5-7-12(10)22(3,17)18/h4-7,11H,8-9H2,1-3H3
InChIKeyDEJZSXOOUQFTQF-UHFFFAOYSA-N
XLogP0.36
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-2-(2-methylsulfonylphenyl)acetamide
CID 110487093
2-methoxy-N-[(2-methylsulfonylphenyl)methyl]acetamide
CID 110470575
methyl 2-(2-methylsulfonylanilino)butanoate
CID 113292467
methyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate
CID 66114446
2-methoxy-N-[2-(2-methylsulfonylphenyl)ethyl]acetamide
CID 110479196
N,N-dimethyl-2-(2-methylsulfonylphenyl)acetamide
CID 110436884
2-amino-3-(2-methylsulfonylphenyl)propanoic acid
CID 117359904
N-methyl-N-[(2-methylsulfonylphenyl)methyl]hydroxylamine
CID 82613603
2-(2-methylsulfonylphenyl)-N-(1-phenylethyl)acetamide
CID 110438351
[2-(2-methylsulfonylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8958204
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123
dimethyl (2R)-2-hydroxy-3-[2-(2-iodophenyl)acetyl]oxybutanedioate
CID 134833424

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-[2-(2-methylsulfonylphenyl)acetyl]oxypropanoate?
The IUPAC name of methyl 3-methoxy-2-[2-(2-methylsulfonylphenyl)acetyl]oxypropanoate (CID 119038624) is methyl 3-methoxy-2-[2-(2-methylsulfonylphenyl)acetyl]oxypropanoate.
What is the SMILES notation for methyl 3-methoxy-2-[2-(2-methylsulfonylphenyl)acetyl]oxypropanoate?
The canonical SMILES for methyl 3-methoxy-2-[2-(2-methylsulfonylphenyl)acetyl]oxypropanoate is COCC(OC(=O)Cc1ccccc1S(C)(=O)=O)C(=O)OC.
What is the InChIKey of methyl 3-methoxy-2-[2-(2-methylsulfonylphenyl)acetyl]oxypropanoate?
The InChIKey is DEJZSXOOUQFTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7S/c1-19-9-11(14(16)20-2)21-13(15)8-10-6-4-5-7-12(10)22(3,17)18/h4-7,11H,8-9H2,1-3H3.
What are the key properties of methyl 3-methoxy-2-[2-(2-methylsulfonylphenyl)acetyl]oxypropanoate?
methyl 3-methoxy-2-[2-(2-methylsulfonylphenyl)acetyl]oxypropanoate has a molecular weight of 330.36 g/mol, XLogP of 0.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-[2-(2-methylsulfonylphenyl)acetyl]oxypropanoate is sourced from PubChem (CID 119038624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).