5,5-dichloro-3-hydroxy-5-(4-methylphenyl)sulfonylpentanoic acid

C12H14Cl2O5S — CID 22389754

IUPAC5,5-dichloro-3-hydroxy-5-(4-methylphenyl)sulfonylpentanoic acid
SMILESCc1ccc(S(=O)(=O)C(Cl)(Cl)CC(O)CC(=O)O)cc1
InChIInChI=1S/C12H14Cl2O5S/c1-8-2-4-10(5-3-8)20(18,19)12(13,14)7-9(15)6-11(16)17/h2-5,9,15H,6-7H2,1H3,(H,16,17)
InChIKeyWYIADUZCTWTNBO-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.13
Rot. Bonds6

About 5,5-dichloro-3-hydroxy-5-(4-methylphenyl)sulfonylpentanoic acid

5,5-dichloro-3-hydroxy-5-(4-methylphenyl)sulfonylpentanoic acid (PubChem CID 22389754) has the molecular formula C12H14Cl2O5S and a molecular weight of 341.21 g/mol. Its IUPAC name is 5,5-dichloro-3-hydroxy-5-(4-methylphenyl)sulfonylpentanoic acid.

Molecular Properties

Compound Name5,5-dichloro-3-hydroxy-5-(4-methylphenyl)sulfonylpentanoic acid
PubChem CID22389754
Molecular FormulaC12H14Cl2O5S
Molecular Weight341.21 g/mol
Exact Mass339.99
IUPAC Name5,5-dichloro-3-hydroxy-5-(4-methylphenyl)sulfonylpentanoic acid
SMILESCc1ccc(S(=O)(=O)C(Cl)(Cl)CC(O)CC(=O)O)cc1
InChIInChI=1S/C12H14Cl2O5S/c1-8-2-4-10(5-3-8)20(18,19)12(13,14)7-9(15)6-11(16)17/h2-5,9,15H,6-7H2,1H3,(H,16,17)
InChIKeyWYIADUZCTWTNBO-UHFFFAOYSA-N
XLogP2.13
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.13
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-3-hydroxy-5-(4-methylphenyl)sulfonylpentanoic acid?
The IUPAC name of 5,5-dichloro-3-hydroxy-5-(4-methylphenyl)sulfonylpentanoic acid (CID 22389754) is 5,5-dichloro-3-hydroxy-5-(4-methylphenyl)sulfonylpentanoic acid.
What is the SMILES notation for 5,5-dichloro-3-hydroxy-5-(4-methylphenyl)sulfonylpentanoic acid?
The canonical SMILES for 5,5-dichloro-3-hydroxy-5-(4-methylphenyl)sulfonylpentanoic acid is Cc1ccc(S(=O)(=O)C(Cl)(Cl)CC(O)CC(=O)O)cc1.
What is the InChIKey of 5,5-dichloro-3-hydroxy-5-(4-methylphenyl)sulfonylpentanoic acid?
The InChIKey is WYIADUZCTWTNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O5S/c1-8-2-4-10(5-3-8)20(18,19)12(13,14)7-9(15)6-11(16)17/h2-5,9,15H,6-7H2,1H3,(H,16,17).
What are the key properties of 5,5-dichloro-3-hydroxy-5-(4-methylphenyl)sulfonylpentanoic acid?
5,5-dichloro-3-hydroxy-5-(4-methylphenyl)sulfonylpentanoic acid has a molecular weight of 341.21 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichloro-3-hydroxy-5-(4-methylphenyl)sulfonylpentanoic acid is sourced from PubChem (CID 22389754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).