4-(bromomethyl)benzoic acid;4-(bromomethyl)benzoyl chloride;thionyl dichloride

C16H13Br2Cl3O4S — CID 159319384

IUPAC4-(bromomethyl)benzoic acid;4-(bromomethyl)benzoyl chloride;thionyl dichloride
SMILESO=C(Cl)c1ccc(CBr)cc1.O=C(O)c1ccc(CBr)cc1.O=S(Cl)Cl
InChIInChI=1S/C8H6BrClO.C8H7BrO2.Cl2OS/c2*9-5-6-1-3-7(4-2-6)8(10)11;1-4(2)3/h1-4H,5H2;1-4H,5H2,(H,10,11);
InChIKeyLDOCOZOKDWQMON-UHFFFAOYSA-N
MW567.51 g/mol
LogP6.28
Rot. Bonds4

About 4-(bromomethyl)benzoic acid;4-(bromomethyl)benzoyl chloride;thionyl dichloride

4-(bromomethyl)benzoic acid;4-(bromomethyl)benzoyl chloride;thionyl dichloride (PubChem CID 159319384) has the molecular formula C16H13Br2Cl3O4S and a molecular weight of 567.51 g/mol. Its IUPAC name is 4-(bromomethyl)benzoic acid;4-(bromomethyl)benzoyl chloride;thionyl dichloride.

Molecular Properties

Compound Name4-(bromomethyl)benzoic acid;4-(bromomethyl)benzoyl chloride;thionyl dichloride
PubChem CID159319384
Molecular FormulaC16H13Br2Cl3O4S
Molecular Weight567.51 g/mol
Exact Mass563.80
IUPAC Name4-(bromomethyl)benzoic acid;4-(bromomethyl)benzoyl chloride;thionyl dichloride
SMILESO=C(Cl)c1ccc(CBr)cc1.O=C(O)c1ccc(CBr)cc1.O=S(Cl)Cl
InChIInChI=1S/C8H6BrClO.C8H7BrO2.Cl2OS/c2*9-5-6-1-3-7(4-2-6)8(10)11;1-4(2)3/h1-4H,5H2;1-4H,5H2,(H,10,11);
InChIKeyLDOCOZOKDWQMON-UHFFFAOYSA-N
XLogP6.28
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.51
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)benzoic acid;hydrobromide
CID 67089483
4-(bromomethyl)benzenesulfinyl chloride
CID 144881303
benzoic acid;benzoyl chloride
CID 87427055
CID 70258691
CID 70258691
4-(2-bromoacetyl)benzoyl chloride
CID 57372356
4-(bromomethyl)benzenesulfinic acid
CID 66676412
4-(2-chloro-2-oxoethyl)benzoyl chloride
CID 101055805
4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
CID 114790855
terephthalic acid
CID 160582437
[4-(bromomethyl)benzoyl] 4-(bromomethyl)benzenecarboperoxoate
CID 19792326
potassium 4-(bromomethyl)benzoate
CID 102001978
sodium 4-(bromomethyl)benzoate
CID 23662147

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)benzoic acid;4-(bromomethyl)benzoyl chloride;thionyl dichloride?
The IUPAC name of 4-(bromomethyl)benzoic acid;4-(bromomethyl)benzoyl chloride;thionyl dichloride (CID 159319384) is 4-(bromomethyl)benzoic acid;4-(bromomethyl)benzoyl chloride;thionyl dichloride.
What is the SMILES notation for 4-(bromomethyl)benzoic acid;4-(bromomethyl)benzoyl chloride;thionyl dichloride?
The canonical SMILES for 4-(bromomethyl)benzoic acid;4-(bromomethyl)benzoyl chloride;thionyl dichloride is O=C(Cl)c1ccc(CBr)cc1.O=C(O)c1ccc(CBr)cc1.O=S(Cl)Cl.
What is the InChIKey of 4-(bromomethyl)benzoic acid;4-(bromomethyl)benzoyl chloride;thionyl dichloride?
The InChIKey is LDOCOZOKDWQMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO.C8H7BrO2.Cl2OS/c2*9-5-6-1-3-7(4-2-6)8(10)11;1-4(2)3/h1-4H,5H2;1-4H,5H2,(H,10,11);.
What are the key properties of 4-(bromomethyl)benzoic acid;4-(bromomethyl)benzoyl chloride;thionyl dichloride?
4-(bromomethyl)benzoic acid;4-(bromomethyl)benzoyl chloride;thionyl dichloride has a molecular weight of 567.51 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)benzoic acid;4-(bromomethyl)benzoyl chloride;thionyl dichloride is sourced from PubChem (CID 159319384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).