benzyl 2-(4-methylphenyl)sulfonyloxypropanoate

C17H18O5S — CID 15630389

IUPACbenzyl 2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCc1ccc(S(=O)(=O)OC(C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C17H18O5S/c1-13-8-10-16(11-9-13)23(19,20)22-14(2)17(18)21-12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3
InChIKeyVTIDIAIZOPXIFZ-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.83
Rot. Bonds6

About benzyl 2-(4-methylphenyl)sulfonyloxypropanoate

benzyl 2-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 15630389) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is benzyl 2-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Namebenzyl 2-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID15630389
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Namebenzyl 2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCc1ccc(S(=O)(=O)OC(C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C17H18O5S/c1-13-8-10-16(11-9-13)23(19,20)22-14(2)17(18)21-12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3
InChIKeyVTIDIAIZOPXIFZ-UHFFFAOYSA-N
XLogP2.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.83
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 benzyl 2-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of benzyl 2-(4-methylphenyl)sulfonyloxypropanoate (CID 15630389) is benzyl 2-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for benzyl 2-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for benzyl 2-(4-methylphenyl)sulfonyloxypropanoate is Cc1ccc(S(=O)(=O)OC(C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is VTIDIAIZOPXIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-13-8-10-16(11-9-13)23(19,20)22-14(2)17(18)21-12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3.
What are the key properties of benzyl 2-(4-methylphenyl)sulfonyloxypropanoate?
benzyl 2-(4-methylphenyl)sulfonyloxypropanoate has a molecular weight of 334.39 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 15630389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).