5-(5-ethylsulfonyl-2-hydroxyanilino)-5-oxopentanoic acid

C13H17NO6S — CID 2811572

IUPAC5-(5-ethylsulfonyl-2-hydroxyanilino)-5-oxopentanoic acid
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)CCCC(=O)O)c1
InChIInChI=1S/C13H17NO6S/c1-2-21(19,20)9-6-7-11(15)10(8-9)14-12(16)4-3-5-13(17)18/h6-8,15H,2-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyYRJAELNBBGRWGV-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.38
Rot. Bonds7

About 5-(5-ethylsulfonyl-2-hydroxyanilino)-5-oxopentanoic acid

5-(5-ethylsulfonyl-2-hydroxyanilino)-5-oxopentanoic acid (PubChem CID 2811572) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 5-(5-ethylsulfonyl-2-hydroxyanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(5-ethylsulfonyl-2-hydroxyanilino)-5-oxopentanoic acid
PubChem CID2811572
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name5-(5-ethylsulfonyl-2-hydroxyanilino)-5-oxopentanoic acid
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)CCCC(=O)O)c1
InChIInChI=1S/C13H17NO6S/c1-2-21(19,20)9-6-7-11(15)10(8-9)14-12(16)4-3-5-13(17)18/h6-8,15H,2-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyYRJAELNBBGRWGV-UHFFFAOYSA-N
XLogP1.38
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-ethylsulfonyl-2-hydroxyanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(5-ethylsulfonyl-2-hydroxyanilino)-5-oxopentanoic acid (CID 2811572) is 5-(5-ethylsulfonyl-2-hydroxyanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(5-ethylsulfonyl-2-hydroxyanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(5-ethylsulfonyl-2-hydroxyanilino)-5-oxopentanoic acid is CCS(=O)(=O)c1ccc(O)c(NC(=O)CCCC(=O)O)c1.
What is the InChIKey of 5-(5-ethylsulfonyl-2-hydroxyanilino)-5-oxopentanoic acid?
The InChIKey is YRJAELNBBGRWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-2-21(19,20)9-6-7-11(15)10(8-9)14-12(16)4-3-5-13(17)18/h6-8,15H,2-5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 5-(5-ethylsulfonyl-2-hydroxyanilino)-5-oxopentanoic acid?
5-(5-ethylsulfonyl-2-hydroxyanilino)-5-oxopentanoic acid has a molecular weight of 315.35 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethylsulfonyl-2-hydroxyanilino)-5-oxopentanoic acid is sourced from PubChem (CID 2811572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).