methyl 5-(5-methyl-2-propylsulfonylphenyl)-5-oxopentanoate

C16H22O5S — CID 82551282

IUPACmethyl 5-(5-methyl-2-propylsulfonylphenyl)-5-oxopentanoate
SMILESCCCS(=O)(=O)c1ccc(C)cc1C(=O)CCCC(=O)OC
InChIInChI=1S/C16H22O5S/c1-4-10-22(19,20)15-9-8-12(2)11-13(15)14(17)6-5-7-16(18)21-3/h8-9,11H,4-7,10H2,1-3H3
InChIKeyDKYHXCVYROKWKI-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.70
Rot. Bonds8

About methyl 5-(5-methyl-2-propylsulfonylphenyl)-5-oxopentanoate

methyl 5-(5-methyl-2-propylsulfonylphenyl)-5-oxopentanoate (PubChem CID 82551282) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is methyl 5-(5-methyl-2-propylsulfonylphenyl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(5-methyl-2-propylsulfonylphenyl)-5-oxopentanoate
PubChem CID82551282
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Namemethyl 5-(5-methyl-2-propylsulfonylphenyl)-5-oxopentanoate
SMILESCCCS(=O)(=O)c1ccc(C)cc1C(=O)CCCC(=O)OC
InChIInChI=1S/C16H22O5S/c1-4-10-22(19,20)15-9-8-12(2)11-13(15)14(17)6-5-7-16(18)21-3/h8-9,11H,4-7,10H2,1-3H3
InChIKeyDKYHXCVYROKWKI-UHFFFAOYSA-N
XLogP2.70
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-methyl-2-propylsulfonylphenyl)-5-oxopentanoate?
The IUPAC name of methyl 5-(5-methyl-2-propylsulfonylphenyl)-5-oxopentanoate (CID 82551282) is methyl 5-(5-methyl-2-propylsulfonylphenyl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(5-methyl-2-propylsulfonylphenyl)-5-oxopentanoate?
The canonical SMILES for methyl 5-(5-methyl-2-propylsulfonylphenyl)-5-oxopentanoate is CCCS(=O)(=O)c1ccc(C)cc1C(=O)CCCC(=O)OC.
What is the InChIKey of methyl 5-(5-methyl-2-propylsulfonylphenyl)-5-oxopentanoate?
The InChIKey is DKYHXCVYROKWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-4-10-22(19,20)15-9-8-12(2)11-13(15)14(17)6-5-7-16(18)21-3/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of methyl 5-(5-methyl-2-propylsulfonylphenyl)-5-oxopentanoate?
methyl 5-(5-methyl-2-propylsulfonylphenyl)-5-oxopentanoate has a molecular weight of 326.41 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-methyl-2-propylsulfonylphenyl)-5-oxopentanoate is sourced from PubChem (CID 82551282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).