2-(benzenesulfonyloxy)-2-phenylpropanoic acid

C15H14O5S — CID 150512392

IUPAC2-(benzenesulfonyloxy)-2-phenylpropanoic acid
SMILESCC(OS(=O)(=O)c1ccccc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H14O5S/c1-15(14(16)17,12-8-4-2-5-9-12)20-21(18,19)13-10-6-3-7-11-13/h2-11H,1H3,(H,16,17)
InChIKeyIADDBQHKXMLFCF-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.39
Rot. Bonds5

About 2-(benzenesulfonyloxy)-2-phenylpropanoic acid

2-(benzenesulfonyloxy)-2-phenylpropanoic acid (PubChem CID 150512392) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-(benzenesulfonyloxy)-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonyloxy)-2-phenylpropanoic acid
PubChem CID150512392
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name2-(benzenesulfonyloxy)-2-phenylpropanoic acid
SMILESCC(OS(=O)(=O)c1ccccc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H14O5S/c1-15(14(16)17,12-8-4-2-5-9-12)20-21(18,19)13-10-6-3-7-11-13/h2-11H,1H3,(H,16,17)
InChIKeyIADDBQHKXMLFCF-UHFFFAOYSA-N
XLogP2.39
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.39
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-(benzenesulfonyloxy)-2-phenylpropanoic acid?
The IUPAC name of 2-(benzenesulfonyloxy)-2-phenylpropanoic acid (CID 150512392) is 2-(benzenesulfonyloxy)-2-phenylpropanoic acid.
What is the SMILES notation for 2-(benzenesulfonyloxy)-2-phenylpropanoic acid?
The canonical SMILES for 2-(benzenesulfonyloxy)-2-phenylpropanoic acid is CC(OS(=O)(=O)c1ccccc1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyloxy)-2-phenylpropanoic acid?
The InChIKey is IADDBQHKXMLFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c1-15(14(16)17,12-8-4-2-5-9-12)20-21(18,19)13-10-6-3-7-11-13/h2-11H,1H3,(H,16,17).
What are the key properties of 2-(benzenesulfonyloxy)-2-phenylpropanoic acid?
2-(benzenesulfonyloxy)-2-phenylpropanoic acid has a molecular weight of 306.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyloxy)-2-phenylpropanoic acid is sourced from PubChem (CID 150512392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).