5-chloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid

C11H12ClFO5S — CID 22389752

IUPAC5-chloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid
SMILESO=C(O)CC(O)CC(Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12ClFO5S/c12-10(5-8(14)6-11(15)16)19(17,18)9-3-1-7(13)2-4-9/h1-4,8,10,14H,5-6H2,(H,15,16)
InChIKeyWZALESMZLURULC-UHFFFAOYSA-N
MW310.73 g/mol
LogP1.39
Rot. Bonds6

About 5-chloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid

5-chloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid (PubChem CID 22389752) has the molecular formula C11H12ClFO5S and a molecular weight of 310.73 g/mol. Its IUPAC name is 5-chloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid.

Molecular Properties

Compound Name5-chloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid
PubChem CID22389752
Molecular FormulaC11H12ClFO5S
Molecular Weight310.73 g/mol
Exact Mass310.01
IUPAC Name5-chloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid
SMILESO=C(O)CC(O)CC(Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12ClFO5S/c12-10(5-8(14)6-11(15)16)19(17,18)9-3-1-7(13)2-4-9/h1-4,8,10,14H,5-6H2,(H,15,16)
InChIKeyWZALESMZLURULC-UHFFFAOYSA-N
XLogP1.39
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid?
The IUPAC name of 5-chloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid (CID 22389752) is 5-chloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid.
What is the SMILES notation for 5-chloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid?
The canonical SMILES for 5-chloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid is O=C(O)CC(O)CC(Cl)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 5-chloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid?
The InChIKey is WZALESMZLURULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO5S/c12-10(5-8(14)6-11(15)16)19(17,18)9-3-1-7(13)2-4-9/h1-4,8,10,14H,5-6H2,(H,15,16).
What are the key properties of 5-chloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid?
5-chloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid has a molecular weight of 310.73 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid is sourced from PubChem (CID 22389752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).