2-(4-methylsulfonyloxyphenyl)propanoic acid

C10H12O5S — CID 23034088

IUPAC2-(4-methylsulfonyloxyphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C10H12O5S/c1-7(10(11)12)8-3-5-9(6-4-8)15-16(2,13)14/h3-7H,1-2H3,(H,11,12)
InChIKeyULOHAVMWDRJNLD-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.21
Rot. Bonds4

About 2-(4-methylsulfonyloxyphenyl)propanoic acid

2-(4-methylsulfonyloxyphenyl)propanoic acid (PubChem CID 23034088) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-(4-methylsulfonyloxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-methylsulfonyloxyphenyl)propanoic acid
PubChem CID23034088
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name2-(4-methylsulfonyloxyphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C10H12O5S/c1-7(10(11)12)8-3-5-9(6-4-8)15-16(2,13)14/h3-7H,1-2H3,(H,11,12)
InChIKeyULOHAVMWDRJNLD-UHFFFAOYSA-N
XLogP1.21
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonyloxyphenyl)propanoic acid?
The IUPAC name of 2-(4-methylsulfonyloxyphenyl)propanoic acid (CID 23034088) is 2-(4-methylsulfonyloxyphenyl)propanoic acid.
What is the SMILES notation for 2-(4-methylsulfonyloxyphenyl)propanoic acid?
The canonical SMILES for 2-(4-methylsulfonyloxyphenyl)propanoic acid is CC(C(=O)O)c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-methylsulfonyloxyphenyl)propanoic acid?
The InChIKey is ULOHAVMWDRJNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c1-7(10(11)12)8-3-5-9(6-4-8)15-16(2,13)14/h3-7H,1-2H3,(H,11,12).
What are the key properties of 2-(4-methylsulfonyloxyphenyl)propanoic acid?
2-(4-methylsulfonyloxyphenyl)propanoic acid has a molecular weight of 244.27 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonyloxyphenyl)propanoic acid is sourced from PubChem (CID 23034088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).