2-(4-methylsulfonylphenyl)propanoic acid

C10H12O4S — CID 61238468

IUPAC2-(4-methylsulfonylphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H12O4S/c1-7(10(11)12)8-3-5-9(6-4-8)15(2,13)14/h3-7H,1-2H3,(H,11,12)
InChIKeySTBCWDXXDFGWBA-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.28
Rot. Bonds3

About 2-(4-methylsulfonylphenyl)propanoic acid

2-(4-methylsulfonylphenyl)propanoic acid (PubChem CID 61238468) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)propanoic acid
PubChem CID61238468
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name2-(4-methylsulfonylphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H12O4S/c1-7(10(11)12)8-3-5-9(6-4-8)15(2,13)14/h3-7H,1-2H3,(H,11,12)
InChIKeySTBCWDXXDFGWBA-UHFFFAOYSA-N
XLogP1.28
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 2-(4-methylsulfonylphenyl)propanoic acid (CID 61238468) is 2-(4-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 2-(4-methylsulfonylphenyl)propanoic acid is CC(C(=O)O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)propanoic acid?
The InChIKey is STBCWDXXDFGWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-7(10(11)12)8-3-5-9(6-4-8)15(2,13)14/h3-7H,1-2H3,(H,11,12).
What are the key properties of 2-(4-methylsulfonylphenyl)propanoic acid?
2-(4-methylsulfonylphenyl)propanoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 61238468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).