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

C11H12ClFO4S — CID 22389771

IUPAC5-chloro-5-(4-fluorophenyl)sulfinyl-3-hydroxypentanoic acid
SMILESO=C(O)CC(O)CC(Cl)S(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12ClFO4S/c12-10(5-8(14)6-11(15)16)18(17)9-3-1-7(13)2-4-9/h1-4,8,10,14H,5-6H2,(H,15,16)
InChIKeyMJDOBHGMBYIFQI-UHFFFAOYSA-N
MW294.73 g/mol
LogP1.72
Rot. Bonds6

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

5-chloro-5-(4-fluorophenyl)sulfinyl-3-hydroxypentanoic acid (PubChem CID 22389771) has the molecular formula C11H12ClFO4S and a molecular weight of 294.73 g/mol. Its IUPAC name is 5-chloro-5-(4-fluorophenyl)sulfinyl-3-hydroxypentanoic acid.

Molecular Properties

Compound Name5-chloro-5-(4-fluorophenyl)sulfinyl-3-hydroxypentanoic acid
PubChem CID22389771
Molecular FormulaC11H12ClFO4S
Molecular Weight294.73 g/mol
Exact Mass294.01
IUPAC Name5-chloro-5-(4-fluorophenyl)sulfinyl-3-hydroxypentanoic acid
SMILESO=C(O)CC(O)CC(Cl)S(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12ClFO4S/c12-10(5-8(14)6-11(15)16)18(17)9-3-1-7(13)2-4-9/h1-4,8,10,14H,5-6H2,(H,15,16)
InChIKeyMJDOBHGMBYIFQI-UHFFFAOYSA-N
XLogP1.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.73
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)sulfinyl-3-hydroxypentanoic acid?
The IUPAC name of 5-chloro-5-(4-fluorophenyl)sulfinyl-3-hydroxypentanoic acid (CID 22389771) is 5-chloro-5-(4-fluorophenyl)sulfinyl-3-hydroxypentanoic acid.
What is the SMILES notation for 5-chloro-5-(4-fluorophenyl)sulfinyl-3-hydroxypentanoic acid?
The canonical SMILES for 5-chloro-5-(4-fluorophenyl)sulfinyl-3-hydroxypentanoic acid is O=C(O)CC(O)CC(Cl)S(=O)c1ccc(F)cc1.
What is the InChIKey of 5-chloro-5-(4-fluorophenyl)sulfinyl-3-hydroxypentanoic acid?
The InChIKey is MJDOBHGMBYIFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO4S/c12-10(5-8(14)6-11(15)16)18(17)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)sulfinyl-3-hydroxypentanoic acid?
5-chloro-5-(4-fluorophenyl)sulfinyl-3-hydroxypentanoic acid has a molecular weight of 294.73 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-(4-fluorophenyl)sulfinyl-3-hydroxypentanoic acid is sourced from PubChem (CID 22389771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).