2-[4-(bromomethylsulfonyl)phenoxy]acetic acid

C9H9BrO5S — CID 89074219

IUPAC2-[4-(bromomethylsulfonyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(S(=O)(=O)CBr)cc1
InChIInChI=1S/C9H9BrO5S/c10-6-16(13,14)8-3-1-7(2-4-8)15-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKeyRCRCSCVZTSCPJF-UHFFFAOYSA-N
MW309.14 g/mol
LogP1.28
Rot. Bonds5

About 2-[4-(bromomethylsulfonyl)phenoxy]acetic acid

2-[4-(bromomethylsulfonyl)phenoxy]acetic acid (PubChem CID 89074219) has the molecular formula C9H9BrO5S and a molecular weight of 309.14 g/mol. Its IUPAC name is 2-[4-(bromomethylsulfonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(bromomethylsulfonyl)phenoxy]acetic acid
PubChem CID89074219
Molecular FormulaC9H9BrO5S
Molecular Weight309.14 g/mol
Exact Mass307.94
IUPAC Name2-[4-(bromomethylsulfonyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(S(=O)(=O)CBr)cc1
InChIInChI=1S/C9H9BrO5S/c10-6-16(13,14)8-3-1-7(2-4-8)15-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKeyRCRCSCVZTSCPJF-UHFFFAOYSA-N
XLogP1.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.14
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid
CID 139738775
2-(4-propan-2-ylsulfonylphenoxy)acetic acid
CID 82646763
2-(4-azidosulfonylphenoxy)acetic acid
CID 23039786
ethane;2-(4-sulfanylphenoxy)acetic acid
CID 69456856
2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid
CID 136570722
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
2-(4-phosphanylphenoxy)acetic acid
CID 143227716
2-[4-(2,2-difluoroethylsulfamoyl)phenoxy]acetic acid
CID 115405544
2-phenoxyacetic acid;titanium
CID 174896747
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
2-[4-[(4-ethoxyphenyl)sulfonylamino]phenoxy]acetic acid
CID 1260151
(2R)-2-[4-(carboxymethoxy)phenoxy]propanoic acid
CID 139082726

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethylsulfonyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(bromomethylsulfonyl)phenoxy]acetic acid (CID 89074219) is 2-[4-(bromomethylsulfonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(bromomethylsulfonyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(bromomethylsulfonyl)phenoxy]acetic acid is O=C(O)COc1ccc(S(=O)(=O)CBr)cc1.
What is the InChIKey of 2-[4-(bromomethylsulfonyl)phenoxy]acetic acid?
The InChIKey is RCRCSCVZTSCPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO5S/c10-6-16(13,14)8-3-1-7(2-4-8)15-5-9(11)12/h1-4H,5-6H2,(H,11,12).
What are the key properties of 2-[4-(bromomethylsulfonyl)phenoxy]acetic acid?
2-[4-(bromomethylsulfonyl)phenoxy]acetic acid has a molecular weight of 309.14 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethylsulfonyl)phenoxy]acetic acid is sourced from PubChem (CID 89074219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).