methyl 3-(4-methylsulfonylphenyl)propanoate

C11H14O4S — CID 70826340

IUPACmethyl 3-(4-methylsulfonylphenyl)propanoate
SMILESCOC(=O)CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H14O4S/c1-15-11(12)8-5-9-3-6-10(7-4-9)16(2,13)14/h3-4,6-7H,5,8H2,1-2H3
InChIKeyMXBCWTZTNGKYLI-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.20
Rot. Bonds4

About methyl 3-(4-methylsulfonylphenyl)propanoate

methyl 3-(4-methylsulfonylphenyl)propanoate (PubChem CID 70826340) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is methyl 3-(4-methylsulfonylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-methylsulfonylphenyl)propanoate
PubChem CID70826340
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Namemethyl 3-(4-methylsulfonylphenyl)propanoate
SMILESCOC(=O)CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H14O4S/c1-15-11(12)8-5-9-3-6-10(7-4-9)16(2,13)14/h3-4,6-7H,5,8H2,1-2H3
InChIKeyMXBCWTZTNGKYLI-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylsulfonylphenyl)propanoate?
The IUPAC name of methyl 3-(4-methylsulfonylphenyl)propanoate (CID 70826340) is methyl 3-(4-methylsulfonylphenyl)propanoate.
What is the SMILES notation for methyl 3-(4-methylsulfonylphenyl)propanoate?
The canonical SMILES for methyl 3-(4-methylsulfonylphenyl)propanoate is COC(=O)CCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 3-(4-methylsulfonylphenyl)propanoate?
The InChIKey is MXBCWTZTNGKYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-15-11(12)8-5-9-3-6-10(7-4-9)16(2,13)14/h3-4,6-7H,5,8H2,1-2H3.
What are the key properties of methyl 3-(4-methylsulfonylphenyl)propanoate?
methyl 3-(4-methylsulfonylphenyl)propanoate has a molecular weight of 242.30 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 70826340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).