methyl 2-[(4-ethylsulfonylphenyl)methyl]-3-oxopentanoate

C15H20O5S — CID 68782631

IUPACmethyl 2-[(4-ethylsulfonylphenyl)methyl]-3-oxopentanoate
SMILESCCC(=O)C(Cc1ccc(S(=O)(=O)CC)cc1)C(=O)OC
InChIInChI=1S/C15H20O5S/c1-4-14(16)13(15(17)20-3)10-11-6-8-12(9-7-11)21(18,19)5-2/h6-9,13H,4-5,10H2,1-3H3
InChIKeyASOGRVJGDMSOMQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.79
Rot. Bonds7

About methyl 2-[(4-ethylsulfonylphenyl)methyl]-3-oxopentanoate

methyl 2-[(4-ethylsulfonylphenyl)methyl]-3-oxopentanoate (PubChem CID 68782631) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 2-[(4-ethylsulfonylphenyl)methyl]-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-ethylsulfonylphenyl)methyl]-3-oxopentanoate
PubChem CID68782631
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Namemethyl 2-[(4-ethylsulfonylphenyl)methyl]-3-oxopentanoate
SMILESCCC(=O)C(Cc1ccc(S(=O)(=O)CC)cc1)C(=O)OC
InChIInChI=1S/C15H20O5S/c1-4-14(16)13(15(17)20-3)10-11-6-8-12(9-7-11)21(18,19)5-2/h6-9,13H,4-5,10H2,1-3H3
InChIKeyASOGRVJGDMSOMQ-UHFFFAOYSA-N
XLogP1.79
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-ethylsulfonylphenyl)methyl]-3-oxopentanoate?
The IUPAC name of methyl 2-[(4-ethylsulfonylphenyl)methyl]-3-oxopentanoate (CID 68782631) is methyl 2-[(4-ethylsulfonylphenyl)methyl]-3-oxopentanoate.
What is the SMILES notation for methyl 2-[(4-ethylsulfonylphenyl)methyl]-3-oxopentanoate?
The canonical SMILES for methyl 2-[(4-ethylsulfonylphenyl)methyl]-3-oxopentanoate is CCC(=O)C(Cc1ccc(S(=O)(=O)CC)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-ethylsulfonylphenyl)methyl]-3-oxopentanoate?
The InChIKey is ASOGRVJGDMSOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-4-14(16)13(15(17)20-3)10-11-6-8-12(9-7-11)21(18,19)5-2/h6-9,13H,4-5,10H2,1-3H3.
What are the key properties of methyl 2-[(4-ethylsulfonylphenyl)methyl]-3-oxopentanoate?
methyl 2-[(4-ethylsulfonylphenyl)methyl]-3-oxopentanoate has a molecular weight of 312.39 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-ethylsulfonylphenyl)methyl]-3-oxopentanoate is sourced from PubChem (CID 68782631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).