methyl 2-(4-methylphenyl)sulfonyloxy-4-phenylbutanoate

C18H20O5S — CID 15506023

IUPACmethyl 2-(4-methylphenyl)sulfonyloxy-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H20O5S/c1-14-8-11-16(12-9-14)24(20,21)23-17(18(19)22-2)13-10-15-6-4-3-5-7-15/h3-9,11-12,17H,10,13H2,1-2H3
InChIKeyGSOSLHREFMIBRQ-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.87
Rot. Bonds7

About methyl 2-(4-methylphenyl)sulfonyloxy-4-phenylbutanoate

methyl 2-(4-methylphenyl)sulfonyloxy-4-phenylbutanoate (PubChem CID 15506023) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)sulfonyloxy-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)sulfonyloxy-4-phenylbutanoate
PubChem CID15506023
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Namemethyl 2-(4-methylphenyl)sulfonyloxy-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H20O5S/c1-14-8-11-16(12-9-14)24(20,21)23-17(18(19)22-2)13-10-15-6-4-3-5-7-15/h3-9,11-12,17H,10,13H2,1-2H3
InChIKeyGSOSLHREFMIBRQ-UHFFFAOYSA-N
XLogP2.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.87
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 methyl 2-(4-methylphenyl)sulfonyloxy-4-phenylbutanoate?
The IUPAC name of methyl 2-(4-methylphenyl)sulfonyloxy-4-phenylbutanoate (CID 15506023) is methyl 2-(4-methylphenyl)sulfonyloxy-4-phenylbutanoate.
What is the SMILES notation for methyl 2-(4-methylphenyl)sulfonyloxy-4-phenylbutanoate?
The canonical SMILES for methyl 2-(4-methylphenyl)sulfonyloxy-4-phenylbutanoate is COC(=O)C(CCc1ccccc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-(4-methylphenyl)sulfonyloxy-4-phenylbutanoate?
The InChIKey is GSOSLHREFMIBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-14-8-11-16(12-9-14)24(20,21)23-17(18(19)22-2)13-10-15-6-4-3-5-7-15/h3-9,11-12,17H,10,13H2,1-2H3.
What are the key properties of methyl 2-(4-methylphenyl)sulfonyloxy-4-phenylbutanoate?
methyl 2-(4-methylphenyl)sulfonyloxy-4-phenylbutanoate has a molecular weight of 348.42 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenyl)sulfonyloxy-4-phenylbutanoate is sourced from PubChem (CID 15506023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).