(5S)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoic acid

C13H16O5S — CID 20679559

IUPAC(5S)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoic acid
SMILESCc1ccc(S(=O)C[C@@H](O)CC(=O)CC(=O)O)cc1
InChIInChI=1S/C13H16O5S/c1-9-2-4-12(5-3-9)19(18)8-11(15)6-10(14)7-13(16)17/h2-5,11,15H,6-8H2,1H3,(H,16,17)/t11-,19?/m0/s1
InChIKeyQTZREXVSJGOMCX-IFGYVTRGSA-N
MW284.33 g/mol
LogP0.90
Rot. Bonds7

About (5S)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoic acid

(5S)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoic acid (PubChem CID 20679559) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is (5S)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoic acid.

Molecular Properties

Compound Name(5S)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoic acid
PubChem CID20679559
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name(5S)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoic acid
SMILESCc1ccc(S(=O)C[C@@H](O)CC(=O)CC(=O)O)cc1
InChIInChI=1S/C13H16O5S/c1-9-2-4-12(5-3-9)19(18)8-11(15)6-10(14)7-13(16)17/h2-5,11,15H,6-8H2,1H3,(H,16,17)/t11-,19?/m0/s1
InChIKeyQTZREXVSJGOMCX-IFGYVTRGSA-N
XLogP0.90
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (5S)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoic acid?
The IUPAC name of (5S)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoic acid (CID 20679559) is (5S)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoic acid.
What is the SMILES notation for (5S)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoic acid?
The canonical SMILES for (5S)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoic acid is Cc1ccc(S(=O)C[C@@H](O)CC(=O)CC(=O)O)cc1.
What is the InChIKey of (5S)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoic acid?
The InChIKey is QTZREXVSJGOMCX-IFGYVTRGSA-N. The full InChI is InChI=1S/C13H16O5S/c1-9-2-4-12(5-3-9)19(18)8-11(15)6-10(14)7-13(16)17/h2-5,11,15H,6-8H2,1H3,(H,16,17)/t11-,19?/m0/s1.
What are the key properties of (5S)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoic acid?
(5S)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoic acid has a molecular weight of 284.33 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoic acid is sourced from PubChem (CID 20679559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).