4-bromo-2-(3-methylsulfonylphenoxy)benzoic acid

C14H11BrO5S — CID 43807122

IUPAC4-bromo-2-(3-methylsulfonylphenoxy)benzoic acid
SMILESCS(=O)(=O)c1cccc(Oc2cc(Br)ccc2C(=O)O)c1
InChIInChI=1S/C14H11BrO5S/c1-21(18,19)11-4-2-3-10(8-11)20-13-7-9(15)5-6-12(13)14(16)17/h2-8H,1H3,(H,16,17)
InChIKeySPVSARBYEHHGAR-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.34
Rot. Bonds4

About 4-bromo-2-(3-methylsulfonylphenoxy)benzoic acid

4-bromo-2-(3-methylsulfonylphenoxy)benzoic acid (PubChem CID 43807122) has the molecular formula C14H11BrO5S and a molecular weight of 371.21 g/mol. Its IUPAC name is 4-bromo-2-(3-methylsulfonylphenoxy)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(3-methylsulfonylphenoxy)benzoic acid
PubChem CID43807122
Molecular FormulaC14H11BrO5S
Molecular Weight371.21 g/mol
Exact Mass369.95
IUPAC Name4-bromo-2-(3-methylsulfonylphenoxy)benzoic acid
SMILESCS(=O)(=O)c1cccc(Oc2cc(Br)ccc2C(=O)O)c1
InChIInChI=1S/C14H11BrO5S/c1-21(18,19)11-4-2-3-10(8-11)20-13-7-9(15)5-6-12(13)14(16)17/h2-8H,1H3,(H,16,17)
InChIKeySPVSARBYEHHGAR-UHFFFAOYSA-N
XLogP3.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(3-methylphenoxy)benzoic acid
CID 43364853
4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid
CID 61229870
4-bromo-2-(3-ethoxyphenoxy)benzoic acid
CID 62335777
4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile
CID 114902433
4-methyl-3-(3-methylsulfonylphenoxy)benzoic acid
CID 105405826
3-chloro-2-(3-methylsulfonylphenoxy)pyridine-4-carboxylic acid
CID 107063434
4-bromo-2-(3-bromo-4-fluorophenoxy)benzoic acid
CID 83234465
2-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 43806992
4-bromo-2-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104707938
4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid
CID 43364865
1-[3-fluoro-4-(3-methylsulfonylphenoxy)phenyl]ethanone
CID 43807076
1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone
CID 62907691

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-methylsulfonylphenoxy)benzoic acid?
The IUPAC name of 4-bromo-2-(3-methylsulfonylphenoxy)benzoic acid (CID 43807122) is 4-bromo-2-(3-methylsulfonylphenoxy)benzoic acid.
What is the SMILES notation for 4-bromo-2-(3-methylsulfonylphenoxy)benzoic acid?
The canonical SMILES for 4-bromo-2-(3-methylsulfonylphenoxy)benzoic acid is CS(=O)(=O)c1cccc(Oc2cc(Br)ccc2C(=O)O)c1.
What is the InChIKey of 4-bromo-2-(3-methylsulfonylphenoxy)benzoic acid?
The InChIKey is SPVSARBYEHHGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO5S/c1-21(18,19)11-4-2-3-10(8-11)20-13-7-9(15)5-6-12(13)14(16)17/h2-8H,1H3,(H,16,17).
What are the key properties of 4-bromo-2-(3-methylsulfonylphenoxy)benzoic acid?
4-bromo-2-(3-methylsulfonylphenoxy)benzoic acid has a molecular weight of 371.21 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-methylsulfonylphenoxy)benzoic acid is sourced from PubChem (CID 43807122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).