[3-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate

C23H22O5S — CID 23034177

IUPAC[3-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate
SMILESCC(=O)C(OCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C23H22O5S/c1-17-11-13-22(14-12-17)29(25,26)28-21-10-6-9-20(15-21)23(18(2)24)27-16-19-7-4-3-5-8-19/h3-15,23H,16H2,1-2H3
InChIKeyXPHSFWMVGJZGLP-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.61
Rot. Bonds8

About [3-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate

[3-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 23034177) has the molecular formula C23H22O5S and a molecular weight of 410.49 g/mol. Its IUPAC name is [3-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate
PubChem CID23034177
Molecular FormulaC23H22O5S
Molecular Weight410.49 g/mol
Exact Mass410.12
IUPAC Name[3-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate
SMILESCC(=O)C(OCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C23H22O5S/c1-17-11-13-22(14-12-17)29(25,26)28-21-10-6-9-20(15-21)23(18(2)24)27-16-19-7-4-3-5-8-19/h3-15,23H,16H2,1-2H3
InChIKeyXPHSFWMVGJZGLP-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 [3-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate (CID 23034177) is [3-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate is CC(=O)C(OCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of [3-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is XPHSFWMVGJZGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5S/c1-17-11-13-22(14-12-17)29(25,26)28-21-10-6-9-20(15-21)23(18(2)24)27-16-19-7-4-3-5-8-19/h3-15,23H,16H2,1-2H3.
What are the key properties of [3-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate?
[3-(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 [3-(2-oxo-1-phenylmethoxypropyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23034177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).