ethyl (5S)-5-hydroxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate

C15H20O6S — CID 10314431

IUPACethyl (5S)-5-hydroxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate
SMILESCCOC(=O)C(=O)C(C[C@H](C)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O6S/c1-4-21-15(18)14(17)13(9-11(3)16)22(19,20)12-7-5-10(2)6-8-12/h5-8,11,13,16H,4,9H2,1-3H3/t11-,13?/m0/s1
InChIKeyDXBBPZZKSWIELY-AMGKYWFPSA-N
MW328.39 g/mol
LogP1.04
Rot. Bonds7

About ethyl (5S)-5-hydroxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate

ethyl (5S)-5-hydroxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate (PubChem CID 10314431) has the molecular formula C15H20O6S and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl (5S)-5-hydroxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate.

Molecular Properties

Compound Nameethyl (5S)-5-hydroxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate
PubChem CID10314431
Molecular FormulaC15H20O6S
Molecular Weight328.39 g/mol
Exact Mass328.10
IUPAC Nameethyl (5S)-5-hydroxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate
SMILESCCOC(=O)C(=O)C(C[C@H](C)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O6S/c1-4-21-15(18)14(17)13(9-11(3)16)22(19,20)12-7-5-10(2)6-8-12/h5-8,11,13,16H,4,9H2,1-3H3/t11-,13?/m0/s1
InChIKeyDXBBPZZKSWIELY-AMGKYWFPSA-N
XLogP1.04
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-hydroxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate?
The IUPAC name of ethyl (5S)-5-hydroxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate (CID 10314431) is ethyl (5S)-5-hydroxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate.
What is the SMILES notation for ethyl (5S)-5-hydroxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate?
The canonical SMILES for ethyl (5S)-5-hydroxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate is CCOC(=O)C(=O)C(C[C@H](C)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (5S)-5-hydroxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate?
The InChIKey is DXBBPZZKSWIELY-AMGKYWFPSA-N. The full InChI is InChI=1S/C15H20O6S/c1-4-21-15(18)14(17)13(9-11(3)16)22(19,20)12-7-5-10(2)6-8-12/h5-8,11,13,16H,4,9H2,1-3H3/t11-,13?/m0/s1.
What are the key properties of ethyl (5S)-5-hydroxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate?
ethyl (5S)-5-hydroxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate has a molecular weight of 328.39 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-hydroxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate is sourced from PubChem (CID 10314431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).