[4-(2-oxo-1-phenylmethoxyethyl)phenyl] benzenesulfonate

C21H18O5S — CID 87296637

IUPAC[4-(2-oxo-1-phenylmethoxyethyl)phenyl] benzenesulfonate
SMILESO=CC(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18O5S/c22-15-21(25-16-17-7-3-1-4-8-17)18-11-13-19(14-12-18)26-27(23,24)20-9-5-2-6-10-20/h1-15,21H,16H2
InChIKeyXVLQIXHTBJSQMY-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.91
Rot. Bonds8

About [4-(2-oxo-1-phenylmethoxyethyl)phenyl] benzenesulfonate

[4-(2-oxo-1-phenylmethoxyethyl)phenyl] benzenesulfonate (PubChem CID 87296637) has the molecular formula C21H18O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is [4-(2-oxo-1-phenylmethoxyethyl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(2-oxo-1-phenylmethoxyethyl)phenyl] benzenesulfonate
PubChem CID87296637
Molecular FormulaC21H18O5S
Molecular Weight382.44 g/mol
Exact Mass382.09
IUPAC Name[4-(2-oxo-1-phenylmethoxyethyl)phenyl] benzenesulfonate
SMILESO=CC(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18O5S/c22-15-21(25-16-17-7-3-1-4-8-17)18-11-13-19(14-12-18)26-27(23,24)20-9-5-2-6-10-20/h1-15,21H,16H2
InChIKeyXVLQIXHTBJSQMY-UHFFFAOYSA-N
XLogP3.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(2-oxo-1-phenylmethoxyethyl)phenyl] benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 21704979
CID 21704979
CID 23034138
CID 23034138
CID 23034148
CID 23034148
CID 23034177
CID 23034177
CID 23034184
CID 23034184
CID 23034209
CID 23034209
CID 23034246
CID 23034246
CID 23034393
CID 23034393
CID 23034396
CID 23034396
CID 23034447
CID 23034447
CID 23034461
CID 23034461
CID 23034486
CID 23034486

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxo-1-phenylmethoxyethyl)phenyl] benzenesulfonate?
The IUPAC name of [4-(2-oxo-1-phenylmethoxyethyl)phenyl] benzenesulfonate (CID 87296637) is [4-(2-oxo-1-phenylmethoxyethyl)phenyl] benzenesulfonate.
What is the SMILES notation for [4-(2-oxo-1-phenylmethoxyethyl)phenyl] benzenesulfonate?
The canonical SMILES for [4-(2-oxo-1-phenylmethoxyethyl)phenyl] benzenesulfonate is O=CC(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(2-oxo-1-phenylmethoxyethyl)phenyl] benzenesulfonate?
The InChIKey is XVLQIXHTBJSQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5S/c22-15-21(25-16-17-7-3-1-4-8-17)18-11-13-19(14-12-18)26-27(23,24)20-9-5-2-6-10-20/h1-15,21H,16H2.
What are the key properties of [4-(2-oxo-1-phenylmethoxyethyl)phenyl] benzenesulfonate?
[4-(2-oxo-1-phenylmethoxyethyl)phenyl] benzenesulfonate has a molecular weight of 382.44 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxo-1-phenylmethoxyethyl)phenyl] benzenesulfonate is sourced from PubChem (CID 87296637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).