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

C22H20O5S — CID 23034148

IUPAC[4-(2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(C=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C22H20O5S/c1-17-7-13-21(14-8-17)28(24,25)27-20-11-9-19(10-12-20)22(15-23)26-16-18-5-3-2-4-6-18/h2-15,22H,16H2,1H3
InChIKeyFGCLLZLMSOCLFR-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.22
Rot. Bonds8

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

[4-(2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 23034148) has the molecular formula C22H20O5S and a molecular weight of 396.46 g/mol. Its IUPAC name is [4-(2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate
PubChem CID23034148
Molecular FormulaC22H20O5S
Molecular Weight396.46 g/mol
Exact Mass396.10
IUPAC Name[4-(2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(C=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C22H20O5S/c1-17-7-13-21(14-8-17)28(24,25)27-20-11-9-19(10-12-20)22(15-23)26-16-18-5-3-2-4-6-18/h2-15,22H,16H2,1H3
InChIKeyFGCLLZLMSOCLFR-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate (CID 23034148) is [4-(2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C(C=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of [4-(2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is FGCLLZLMSOCLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5S/c1-17-7-13-21(14-8-17)28(24,25)27-20-11-9-19(10-12-20)22(15-23)26-16-18-5-3-2-4-6-18/h2-15,22H,16H2,1H3.
What are the key properties of [4-(2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate?
[4-(2-oxo-1-phenylmethoxyethyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 396.46 g/mol, XLogP of 4.22, 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] 4-methylbenzenesulfonate is sourced from PubChem (CID 23034148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).