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

C22H20O5S — CID 87298329

IUPAC[4-(2-oxo-1-phenylmethoxypropyl)phenyl] benzenesulfonate
SMILESCC(=O)C(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20O5S/c1-17(23)22(26-16-18-8-4-2-5-9-18)19-12-14-20(15-13-19)27-28(24,25)21-10-6-3-7-11-21/h2-15,22H,16H2,1H3
InChIKeyFNLLZVHTOMXICI-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.30
Rot. Bonds8

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

[4-(2-oxo-1-phenylmethoxypropyl)phenyl] benzenesulfonate (PubChem CID 87298329) has the molecular formula C22H20O5S and a molecular weight of 396.46 g/mol. Its IUPAC name is [4-(2-oxo-1-phenylmethoxypropyl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(2-oxo-1-phenylmethoxypropyl)phenyl] benzenesulfonate
PubChem CID87298329
Molecular FormulaC22H20O5S
Molecular Weight396.46 g/mol
Exact Mass396.10
IUPAC Name[4-(2-oxo-1-phenylmethoxypropyl)phenyl] benzenesulfonate
SMILESCC(=O)C(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20O5S/c1-17(23)22(26-16-18-8-4-2-5-9-18)19-12-14-20(15-13-19)27-28(24,25)21-10-6-3-7-11-21/h2-15,22H,16H2,1H3
InChIKeyFNLLZVHTOMXICI-UHFFFAOYSA-N
XLogP4.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [4-(2-oxo-1-phenylmethoxypropyl)phenyl] benzenesulfonate?
The IUPAC name of [4-(2-oxo-1-phenylmethoxypropyl)phenyl] benzenesulfonate (CID 87298329) is [4-(2-oxo-1-phenylmethoxypropyl)phenyl] benzenesulfonate.
What is the SMILES notation for [4-(2-oxo-1-phenylmethoxypropyl)phenyl] benzenesulfonate?
The canonical SMILES for [4-(2-oxo-1-phenylmethoxypropyl)phenyl] benzenesulfonate is CC(=O)C(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(2-oxo-1-phenylmethoxypropyl)phenyl] benzenesulfonate?
The InChIKey is FNLLZVHTOMXICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5S/c1-17(23)22(26-16-18-8-4-2-5-9-18)19-12-14-20(15-13-19)27-28(24,25)21-10-6-3-7-11-21/h2-15,22H,16H2,1H3.
What are the key properties of [4-(2-oxo-1-phenylmethoxypropyl)phenyl] benzenesulfonate?
[4-(2-oxo-1-phenylmethoxypropyl)phenyl] benzenesulfonate has a molecular weight of 396.46 g/mol, XLogP of 4.30, 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-phenylmethoxypropyl)phenyl] benzenesulfonate is sourced from PubChem (CID 87298329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).