3-bromo-5-methylbenzoic acid;1-(3-bromo-5-methylphenyl)-2-hydroxyethanone;methanol;thionyl dichloride

C18H20Br2Cl2O6S — CID 159317621

IUPAC3-bromo-5-methylbenzoic acid;1-(3-bromo-5-methylphenyl)-2-hydroxyethanone;methanol;thionyl dichloride
SMILESCO.Cc1cc(Br)cc(C(=O)CO)c1.Cc1cc(Br)cc(C(=O)O)c1.O=S(Cl)Cl
InChIInChI=1S/C9H9BrO2.C8H7BrO2.CH4O.Cl2OS/c1-6-2-7(9(12)5-11)4-8(10)3-6;1-5-2-6(8(10)11)4-7(9)3-5;1-2;1-4(2)3/h2-4,11H,5H2,1H3;2-4H,1H3,(H,10,11);2H,1H3;
InChIKeyLDINXGGXOFRVCA-UHFFFAOYSA-N
MW595.13 g/mol
LogP5.04
Rot. Bonds3

About 3-bromo-5-methylbenzoic acid;1-(3-bromo-5-methylphenyl)-2-hydroxyethanone;methanol;thionyl dichloride

3-bromo-5-methylbenzoic acid;1-(3-bromo-5-methylphenyl)-2-hydroxyethanone;methanol;thionyl dichloride (PubChem CID 159317621) has the molecular formula C18H20Br2Cl2O6S and a molecular weight of 595.13 g/mol. Its IUPAC name is 3-bromo-5-methylbenzoic acid;1-(3-bromo-5-methylphenyl)-2-hydroxyethanone;methanol;thionyl dichloride.

Molecular Properties

Compound Name3-bromo-5-methylbenzoic acid;1-(3-bromo-5-methylphenyl)-2-hydroxyethanone;methanol;thionyl dichloride
PubChem CID159317621
Molecular FormulaC18H20Br2Cl2O6S
Molecular Weight595.13 g/mol
Exact Mass591.87
IUPAC Name3-bromo-5-methylbenzoic acid;1-(3-bromo-5-methylphenyl)-2-hydroxyethanone;methanol;thionyl dichloride
SMILESCO.Cc1cc(Br)cc(C(=O)CO)c1.Cc1cc(Br)cc(C(=O)O)c1.O=S(Cl)Cl
InChIInChI=1S/C9H9BrO2.C8H7BrO2.CH4O.Cl2OS/c1-6-2-7(9(12)5-11)4-8(10)3-6;1-5-2-6(8(10)11)4-7(9)3-5;1-2;1-4(2)3/h2-4,11H,5H2,1H3;2-4H,1H3,(H,10,11);2H,1H3;
InChIKeyLDINXGGXOFRVCA-UHFFFAOYSA-N
XLogP5.04
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.13
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(3-bromo-5-methylphenyl)-2-(3,4-dimethylphenyl)ethanone
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CID 104850711
3-bromo-N-ethyl-5-methyl-N-propylbenzamide
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3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide
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CID 104852714

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methylbenzoic acid;1-(3-bromo-5-methylphenyl)-2-hydroxyethanone;methanol;thionyl dichloride?
The IUPAC name of 3-bromo-5-methylbenzoic acid;1-(3-bromo-5-methylphenyl)-2-hydroxyethanone;methanol;thionyl dichloride (CID 159317621) is 3-bromo-5-methylbenzoic acid;1-(3-bromo-5-methylphenyl)-2-hydroxyethanone;methanol;thionyl dichloride.
What is the SMILES notation for 3-bromo-5-methylbenzoic acid;1-(3-bromo-5-methylphenyl)-2-hydroxyethanone;methanol;thionyl dichloride?
The canonical SMILES for 3-bromo-5-methylbenzoic acid;1-(3-bromo-5-methylphenyl)-2-hydroxyethanone;methanol;thionyl dichloride is CO.Cc1cc(Br)cc(C(=O)CO)c1.Cc1cc(Br)cc(C(=O)O)c1.O=S(Cl)Cl.
What is the InChIKey of 3-bromo-5-methylbenzoic acid;1-(3-bromo-5-methylphenyl)-2-hydroxyethanone;methanol;thionyl dichloride?
The InChIKey is LDINXGGXOFRVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2.C8H7BrO2.CH4O.Cl2OS/c1-6-2-7(9(12)5-11)4-8(10)3-6;1-5-2-6(8(10)11)4-7(9)3-5;1-2;1-4(2)3/h2-4,11H,5H2,1H3;2-4H,1H3,(H,10,11);2H,1H3;.
What are the key properties of 3-bromo-5-methylbenzoic acid;1-(3-bromo-5-methylphenyl)-2-hydroxyethanone;methanol;thionyl dichloride?
3-bromo-5-methylbenzoic acid;1-(3-bromo-5-methylphenyl)-2-hydroxyethanone;methanol;thionyl dichloride has a molecular weight of 595.13 g/mol, XLogP of 5.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methylbenzoic acid;1-(3-bromo-5-methylphenyl)-2-hydroxyethanone;methanol;thionyl dichloride is sourced from PubChem (CID 159317621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).