3-methylsulfonyl-2-phenylpropanoic acid

C10H12O4S — CID 64560570

IUPAC3-methylsulfonyl-2-phenylpropanoic acid
SMILESCS(=O)(=O)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C10H12O4S/c1-15(13,14)7-9(10(11)12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,12)
InChIKeyZPOARKMBLJODMU-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.90
Rot. Bonds4

About 3-methylsulfonyl-2-phenylpropanoic acid

3-methylsulfonyl-2-phenylpropanoic acid (PubChem CID 64560570) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-methylsulfonyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-methylsulfonyl-2-phenylpropanoic acid
PubChem CID64560570
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name3-methylsulfonyl-2-phenylpropanoic acid
SMILESCS(=O)(=O)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C10H12O4S/c1-15(13,14)7-9(10(11)12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,12)
InChIKeyZPOARKMBLJODMU-UHFFFAOYSA-N
XLogP0.90
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2-phenylpropanoic acid?
The IUPAC name of 3-methylsulfonyl-2-phenylpropanoic acid (CID 64560570) is 3-methylsulfonyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-methylsulfonyl-2-phenylpropanoic acid?
The canonical SMILES for 3-methylsulfonyl-2-phenylpropanoic acid is CS(=O)(=O)CC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-methylsulfonyl-2-phenylpropanoic acid?
The InChIKey is ZPOARKMBLJODMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-15(13,14)7-9(10(11)12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,12).
What are the key properties of 3-methylsulfonyl-2-phenylpropanoic acid?
3-methylsulfonyl-2-phenylpropanoic acid has a molecular weight of 228.27 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2-phenylpropanoic acid is sourced from PubChem (CID 64560570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).