3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride

C18H19Cl3O4S — CID 159375897

IUPAC3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride
SMILESO=C(Cl)CCc1ccccc1.O=C(O)CCc1ccccc1.O=S(Cl)Cl
InChIInChI=1S/C9H9ClO.C9H10O2.Cl2OS/c2*10-9(11)7-6-8-4-2-1-3-5-8;1-4(2)3/h1-5H,6-7H2;1-5H,6-7H2,(H,10,11);
InChIKeyLKHUFCYFZIPHSH-UHFFFAOYSA-N
MW437.77 g/mol
LogP5.13
Rot. Bonds6

About 3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride

3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride (PubChem CID 159375897) has the molecular formula C18H19Cl3O4S and a molecular weight of 437.77 g/mol. Its IUPAC name is 3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride.

Molecular Properties

Compound Name3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride
PubChem CID159375897
Molecular FormulaC18H19Cl3O4S
Molecular Weight437.77 g/mol
Exact Mass436.01
IUPAC Name3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride
SMILESO=C(Cl)CCc1ccccc1.O=C(O)CCc1ccccc1.O=S(Cl)Cl
InChIInChI=1S/C9H9ClO.C9H10O2.Cl2OS/c2*10-9(11)7-6-8-4-2-1-3-5-8;1-4(2)3/h1-5H,6-7H2;1-5H,6-7H2,(H,10,11);
InChIKeyLKHUFCYFZIPHSH-UHFFFAOYSA-N
XLogP5.13
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.77
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-(9-oxothioxanthen-2-yl)propanoic acid;3-(9-oxothioxanthen-2-yl)propanoyl chloride;3-phenylpropanoic acid;2-sulfanylbenzoic acid;sulfuric acid;thionyl dichloride
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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride?
The IUPAC name of 3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride (CID 159375897) is 3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride.
What is the SMILES notation for 3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride?
The canonical SMILES for 3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride is O=C(Cl)CCc1ccccc1.O=C(O)CCc1ccccc1.O=S(Cl)Cl.
What is the InChIKey of 3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride?
The InChIKey is LKHUFCYFZIPHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO.C9H10O2.Cl2OS/c2*10-9(11)7-6-8-4-2-1-3-5-8;1-4(2)3/h1-5H,6-7H2;1-5H,6-7H2,(H,10,11);.
What are the key properties of 3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride?
3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride has a molecular weight of 437.77 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride is sourced from PubChem (CID 159375897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).