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

C23H22O5S — CID 23034461

IUPAC[2-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate
SMILESCC(=O)C(OCc1ccccc1)c1ccccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H22O5S/c1-17-12-14-20(15-13-17)29(25,26)28-22-11-7-6-10-21(22)23(18(2)24)27-16-19-8-4-3-5-9-19/h3-15,23H,16H2,1-2H3
InChIKeyXKKCJGWGQXBJLJ-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.61
Rot. Bonds8

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

[2-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 23034461) has the molecular formula C23H22O5S and a molecular weight of 410.49 g/mol. Its IUPAC name is [2-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate
PubChem CID23034461
Molecular FormulaC23H22O5S
Molecular Weight410.49 g/mol
Exact Mass410.12
IUPAC Name[2-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate
SMILESCC(=O)C(OCc1ccccc1)c1ccccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H22O5S/c1-17-12-14-20(15-13-17)29(25,26)28-22-11-7-6-10-21(22)23(18(2)24)27-16-19-8-4-3-5-9-19/h3-15,23H,16H2,1-2H3
InChIKeyXKKCJGWGQXBJLJ-UHFFFAOYSA-N
XLogP4.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.61
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 [2-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate (CID 23034461) is [2-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate is CC(=O)C(OCc1ccccc1)c1ccccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is XKKCJGWGQXBJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5S/c1-17-12-14-20(15-13-17)29(25,26)28-22-11-7-6-10-21(22)23(18(2)24)27-16-19-8-4-3-5-9-19/h3-15,23H,16H2,1-2H3.
What are the key properties of [2-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate?
[2-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 410.49 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23034461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).