3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid;3-(2-bromo-4-ethylphenyl)-2-methylpropanoyl chloride;thionyl dichloride

C24H29Br2Cl3O4S — CID 157324611

IUPAC3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid;3-(2-bromo-4-ethylphenyl)-2-methylpropanoyl chloride;thionyl dichloride
SMILESCCc1ccc(CC(C)C(=O)Cl)c(Br)c1.CCc1ccc(CC(C)C(=O)O)c(Br)c1.O=S(Cl)Cl
InChIInChI=1S/C12H14BrClO.C12H15BrO2.Cl2OS/c2*1-3-9-4-5-10(11(13)7-9)6-8(2)12(14)15;1-4(2)3/h4-5,7-8H,3,6H2,1-2H3;4-5,7-8H,3,6H2,1-2H3,(H,14,15);
InChIKeyBEOJLJCWAZPCDQ-UHFFFAOYSA-N
MW679.73 g/mol
LogP8.27
Rot. Bonds8

About 3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid;3-(2-bromo-4-ethylphenyl)-2-methylpropanoyl chloride;thionyl dichloride

3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid;3-(2-bromo-4-ethylphenyl)-2-methylpropanoyl chloride;thionyl dichloride (PubChem CID 157324611) has the molecular formula C24H29Br2Cl3O4S and a molecular weight of 679.73 g/mol. Its IUPAC name is 3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid;3-(2-bromo-4-ethylphenyl)-2-methylpropanoyl chloride;thionyl dichloride.

Molecular Properties

Compound Name3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid;3-(2-bromo-4-ethylphenyl)-2-methylpropanoyl chloride;thionyl dichloride
PubChem CID157324611
Molecular FormulaC24H29Br2Cl3O4S
Molecular Weight679.73 g/mol
Exact Mass675.92
IUPAC Name3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid;3-(2-bromo-4-ethylphenyl)-2-methylpropanoyl chloride;thionyl dichloride
SMILESCCc1ccc(CC(C)C(=O)Cl)c(Br)c1.CCc1ccc(CC(C)C(=O)O)c(Br)c1.O=S(Cl)Cl
InChIInChI=1S/C12H14BrClO.C12H15BrO2.Cl2OS/c2*1-3-9-4-5-10(11(13)7-9)6-8(2)12(14)15;1-4(2)3/h4-5,7-8H,3,6H2,1-2H3;4-5,7-8H,3,6H2,1-2H3,(H,14,15);
InChIKeyBEOJLJCWAZPCDQ-UHFFFAOYSA-N
XLogP8.27
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.73
LogP ≤ 58.27
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

(2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid
CID 129411362
3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid
CID 83731619
3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid
CID 117466920
(2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid
CID 146013512
3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid
CID 117295148
3-(4-bromo-3-chlorophenyl)-2-methylpropanoic acid
CID 83745272
3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid
CID 117476290
3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
CID 84674441
3-(3-bromo-2,4-difluorophenyl)-2-methylpropanoic acid
CID 84811503
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-2-methylpropanoic acid
CID 117490387
3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117470123

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid;3-(2-bromo-4-ethylphenyl)-2-methylpropanoyl chloride;thionyl dichloride?
The IUPAC name of 3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid;3-(2-bromo-4-ethylphenyl)-2-methylpropanoyl chloride;thionyl dichloride (CID 157324611) is 3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid;3-(2-bromo-4-ethylphenyl)-2-methylpropanoyl chloride;thionyl dichloride.
What is the SMILES notation for 3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid;3-(2-bromo-4-ethylphenyl)-2-methylpropanoyl chloride;thionyl dichloride?
The canonical SMILES for 3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid;3-(2-bromo-4-ethylphenyl)-2-methylpropanoyl chloride;thionyl dichloride is CCc1ccc(CC(C)C(=O)Cl)c(Br)c1.CCc1ccc(CC(C)C(=O)O)c(Br)c1.O=S(Cl)Cl.
What is the InChIKey of 3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid;3-(2-bromo-4-ethylphenyl)-2-methylpropanoyl chloride;thionyl dichloride?
The InChIKey is BEOJLJCWAZPCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO.C12H15BrO2.Cl2OS/c2*1-3-9-4-5-10(11(13)7-9)6-8(2)12(14)15;1-4(2)3/h4-5,7-8H,3,6H2,1-2H3;4-5,7-8H,3,6H2,1-2H3,(H,14,15);.
What are the key properties of 3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid;3-(2-bromo-4-ethylphenyl)-2-methylpropanoyl chloride;thionyl dichloride?
3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid;3-(2-bromo-4-ethylphenyl)-2-methylpropanoyl chloride;thionyl dichloride has a molecular weight of 679.73 g/mol, XLogP of 8.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid;3-(2-bromo-4-ethylphenyl)-2-methylpropanoyl chloride;thionyl dichloride is sourced from PubChem (CID 157324611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).