(4R)-1-(benzenesulfinyl)-5,5,5-trichloro-4-hydroxypentan-2-one

C11H11Cl3O3S — CID 139761262

IUPAC(4R)-1-(benzenesulfinyl)-5,5,5-trichloro-4-hydroxypentan-2-one
SMILESO=C(C[C@@H](O)C(Cl)(Cl)Cl)CS(=O)c1ccccc1
InChIInChI=1S/C11H11Cl3O3S/c12-11(13,14)10(16)6-8(15)7-18(17)9-4-2-1-3-5-9/h1-5,10,16H,6-7H2/t10-,18?/m1/s1
InChIKeyJDHQGFLQSBUMRQ-DMPGVRBJSA-N
MW329.63 g/mol
LogP2.48
Rot. Bonds5

About (4R)-1-(benzenesulfinyl)-5,5,5-trichloro-4-hydroxypentan-2-one

(4R)-1-(benzenesulfinyl)-5,5,5-trichloro-4-hydroxypentan-2-one (PubChem CID 139761262) has the molecular formula C11H11Cl3O3S and a molecular weight of 329.63 g/mol. Its IUPAC name is (4R)-1-(benzenesulfinyl)-5,5,5-trichloro-4-hydroxypentan-2-one.

Molecular Properties

Compound Name(4R)-1-(benzenesulfinyl)-5,5,5-trichloro-4-hydroxypentan-2-one
PubChem CID139761262
Molecular FormulaC11H11Cl3O3S
Molecular Weight329.63 g/mol
Exact Mass327.95
IUPAC Name(4R)-1-(benzenesulfinyl)-5,5,5-trichloro-4-hydroxypentan-2-one
SMILESO=C(C[C@@H](O)C(Cl)(Cl)Cl)CS(=O)c1ccccc1
InChIInChI=1S/C11H11Cl3O3S/c12-11(13,14)10(16)6-8(15)7-18(17)9-4-2-1-3-5-9/h1-5,10,16H,6-7H2/t10-,18?/m1/s1
InChIKeyJDHQGFLQSBUMRQ-DMPGVRBJSA-N
XLogP2.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.63
LogP ≤ 52.48
H-Bond Donors ≤ 51
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 (4R)-1-(benzenesulfinyl)-5,5,5-trichloro-4-hydroxypentan-2-one?
The IUPAC name of (4R)-1-(benzenesulfinyl)-5,5,5-trichloro-4-hydroxypentan-2-one (CID 139761262) is (4R)-1-(benzenesulfinyl)-5,5,5-trichloro-4-hydroxypentan-2-one.
What is the SMILES notation for (4R)-1-(benzenesulfinyl)-5,5,5-trichloro-4-hydroxypentan-2-one?
The canonical SMILES for (4R)-1-(benzenesulfinyl)-5,5,5-trichloro-4-hydroxypentan-2-one is O=C(C[C@@H](O)C(Cl)(Cl)Cl)CS(=O)c1ccccc1.
What is the InChIKey of (4R)-1-(benzenesulfinyl)-5,5,5-trichloro-4-hydroxypentan-2-one?
The InChIKey is JDHQGFLQSBUMRQ-DMPGVRBJSA-N. The full InChI is InChI=1S/C11H11Cl3O3S/c12-11(13,14)10(16)6-8(15)7-18(17)9-4-2-1-3-5-9/h1-5,10,16H,6-7H2/t10-,18?/m1/s1.
What are the key properties of (4R)-1-(benzenesulfinyl)-5,5,5-trichloro-4-hydroxypentan-2-one?
(4R)-1-(benzenesulfinyl)-5,5,5-trichloro-4-hydroxypentan-2-one has a molecular weight of 329.63 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(benzenesulfinyl)-5,5,5-trichloro-4-hydroxypentan-2-one is sourced from PubChem (CID 139761262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).