methyl 3-methylsulfonyl-2-phenylpropanoate

C11H14O4S — CID 64560571

IUPACmethyl 3-methylsulfonyl-2-phenylpropanoate
SMILESCOC(=O)C(CS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C11H14O4S/c1-15-11(12)10(8-16(2,13)14)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyULFIYVPERQFTAJ-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.99
Rot. Bonds4

About methyl 3-methylsulfonyl-2-phenylpropanoate

methyl 3-methylsulfonyl-2-phenylpropanoate (PubChem CID 64560571) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is methyl 3-methylsulfonyl-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-methylsulfonyl-2-phenylpropanoate
PubChem CID64560571
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Namemethyl 3-methylsulfonyl-2-phenylpropanoate
SMILESCOC(=O)C(CS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C11H14O4S/c1-15-11(12)10(8-16(2,13)14)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyULFIYVPERQFTAJ-UHFFFAOYSA-N
XLogP0.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate
CID 117245155
methyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate
CID 117246575
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 4-amino-2-phenylpentanoate
CID 57041145
methyl 2-phenylheptanoate
CID 143443478
methyl 3-methylsulfinyl-2-phenylpropanoate
CID 64559431
methyl 4-amino-2-phenylbutanoate;hydrochloride
CID 66905089
methyl 4-phenoxysulfonyl-2-phenylbutanoate
CID 134882214
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123
methyl 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-phenylpropanoate
CID 106275985
4-methylsulfonyl-2-phenylbutanoic acid
CID 65429649
methyl 2-phenyl-3-[4-(trifluoromethylsulfonyl)anilino]propanoate
CID 71871507

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfonyl-2-phenylpropanoate?
The IUPAC name of methyl 3-methylsulfonyl-2-phenylpropanoate (CID 64560571) is methyl 3-methylsulfonyl-2-phenylpropanoate.
What is the SMILES notation for methyl 3-methylsulfonyl-2-phenylpropanoate?
The canonical SMILES for methyl 3-methylsulfonyl-2-phenylpropanoate is COC(=O)C(CS(C)(=O)=O)c1ccccc1.
What is the InChIKey of methyl 3-methylsulfonyl-2-phenylpropanoate?
The InChIKey is ULFIYVPERQFTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-15-11(12)10(8-16(2,13)14)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3.
What are the key properties of methyl 3-methylsulfonyl-2-phenylpropanoate?
methyl 3-methylsulfonyl-2-phenylpropanoate has a molecular weight of 242.30 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfonyl-2-phenylpropanoate is sourced from PubChem (CID 64560571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).