5,5-dichloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid

C11H11Cl2FO5S — CID 22389767

IUPAC5,5-dichloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid
SMILESO=C(O)CC(O)CC(Cl)(Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H11Cl2FO5S/c12-11(13,6-8(15)5-10(16)17)20(18,19)9-3-1-7(14)2-4-9/h1-4,8,15H,5-6H2,(H,16,17)
InChIKeyOHPBSNVKCICUEJ-UHFFFAOYSA-N
MW345.18 g/mol
LogP1.96
Rot. Bonds6

About 5,5-dichloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid

5,5-dichloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid (PubChem CID 22389767) has the molecular formula C11H11Cl2FO5S and a molecular weight of 345.18 g/mol. Its IUPAC name is 5,5-dichloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid.

Molecular Properties

Compound Name5,5-dichloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid
PubChem CID22389767
Molecular FormulaC11H11Cl2FO5S
Molecular Weight345.18 g/mol
Exact Mass343.97
IUPAC Name5,5-dichloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid
SMILESO=C(O)CC(O)CC(Cl)(Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H11Cl2FO5S/c12-11(13,6-8(15)5-10(16)17)20(18,19)9-3-1-7(14)2-4-9/h1-4,8,15H,5-6H2,(H,16,17)
InChIKeyOHPBSNVKCICUEJ-UHFFFAOYSA-N
XLogP1.96
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 51.96
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 5,5-dichloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid?
The IUPAC name of 5,5-dichloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid (CID 22389767) is 5,5-dichloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid.
What is the SMILES notation for 5,5-dichloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid?
The canonical SMILES for 5,5-dichloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid is O=C(O)CC(O)CC(Cl)(Cl)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 5,5-dichloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid?
The InChIKey is OHPBSNVKCICUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2FO5S/c12-11(13,6-8(15)5-10(16)17)20(18,19)9-3-1-7(14)2-4-9/h1-4,8,15H,5-6H2,(H,16,17).
What are the key properties of 5,5-dichloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid?
5,5-dichloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid has a molecular weight of 345.18 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid is sourced from PubChem (CID 22389767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).