[(3S)-5-methyl-1-(4-methylphenyl)sulfonyl-2-oxohexan-3-yl] acetate

C16H22O5S — CID 10914377

IUPAC[(3S)-5-methyl-1-(4-methylphenyl)sulfonyl-2-oxohexan-3-yl] acetate
SMILESCC(=O)O[C@@H](CC(C)C)C(=O)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O5S/c1-11(2)9-16(21-13(4)17)15(18)10-22(19,20)14-7-5-12(3)6-8-14/h5-8,11,16H,9-10H2,1-4H3/t16-/m0/s1
InChIKeyCJSYTLQNPBADIU-INIZCTEOSA-N
MW326.41 g/mol
LogP2.32
Rot. Bonds7

About [(3S)-5-methyl-1-(4-methylphenyl)sulfonyl-2-oxohexan-3-yl] acetate

[(3S)-5-methyl-1-(4-methylphenyl)sulfonyl-2-oxohexan-3-yl] acetate (PubChem CID 10914377) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is [(3S)-5-methyl-1-(4-methylphenyl)sulfonyl-2-oxohexan-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-5-methyl-1-(4-methylphenyl)sulfonyl-2-oxohexan-3-yl] acetate
PubChem CID10914377
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name[(3S)-5-methyl-1-(4-methylphenyl)sulfonyl-2-oxohexan-3-yl] acetate
SMILESCC(=O)O[C@@H](CC(C)C)C(=O)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O5S/c1-11(2)9-16(21-13(4)17)15(18)10-22(19,20)14-7-5-12(3)6-8-14/h5-8,11,16H,9-10H2,1-4H3/t16-/m0/s1
InChIKeyCJSYTLQNPBADIU-INIZCTEOSA-N
XLogP2.32
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-methyl-1-(4-methylphenyl)sulfonyl-2-oxohexan-3-yl] acetate?
The IUPAC name of [(3S)-5-methyl-1-(4-methylphenyl)sulfonyl-2-oxohexan-3-yl] acetate (CID 10914377) is [(3S)-5-methyl-1-(4-methylphenyl)sulfonyl-2-oxohexan-3-yl] acetate.
What is the SMILES notation for [(3S)-5-methyl-1-(4-methylphenyl)sulfonyl-2-oxohexan-3-yl] acetate?
The canonical SMILES for [(3S)-5-methyl-1-(4-methylphenyl)sulfonyl-2-oxohexan-3-yl] acetate is CC(=O)O[C@@H](CC(C)C)C(=O)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(3S)-5-methyl-1-(4-methylphenyl)sulfonyl-2-oxohexan-3-yl] acetate?
The InChIKey is CJSYTLQNPBADIU-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22O5S/c1-11(2)9-16(21-13(4)17)15(18)10-22(19,20)14-7-5-12(3)6-8-14/h5-8,11,16H,9-10H2,1-4H3/t16-/m0/s1.
What are the key properties of [(3S)-5-methyl-1-(4-methylphenyl)sulfonyl-2-oxohexan-3-yl] acetate?
[(3S)-5-methyl-1-(4-methylphenyl)sulfonyl-2-oxohexan-3-yl] acetate has a molecular weight of 326.41 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-methyl-1-(4-methylphenyl)sulfonyl-2-oxohexan-3-yl] acetate is sourced from PubChem (CID 10914377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).