2-[(3-bromophenyl)methylsulfonyl]acetic acid

C9H9BrO4S — CID 24709843

IUPAC2-[(3-bromophenyl)methylsulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)Cc1cccc(Br)c1
InChIInChI=1S/C9H9BrO4S/c10-8-3-1-2-7(4-8)5-15(13,14)6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKeyXFGDBXMRFDVKNI-UHFFFAOYSA-N
MW293.14 g/mol
LogP1.45
Rot. Bonds4

About 2-[(3-bromophenyl)methylsulfonyl]acetic acid

2-[(3-bromophenyl)methylsulfonyl]acetic acid (PubChem CID 24709843) has the molecular formula C9H9BrO4S and a molecular weight of 293.14 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfonyl]acetic acid
PubChem CID24709843
Molecular FormulaC9H9BrO4S
Molecular Weight293.14 g/mol
Exact Mass291.94
IUPAC Name2-[(3-bromophenyl)methylsulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)Cc1cccc(Br)c1
InChIInChI=1S/C9H9BrO4S/c10-8-3-1-2-7(4-8)5-15(13,14)6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKeyXFGDBXMRFDVKNI-UHFFFAOYSA-N
XLogP1.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.14
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-aminoethyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide
CID 119384113
(2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid
CID 119368324
2-[(3-bromophenyl)methylsulfamoyl]acetic acid
CID 61401339
N'-benzyl-2-[(3-bromophenyl)methylsulfonyl]-N'-phenylacetohydrazide
CID 60573595
2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
CID 7731168
N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119407314
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone
CID 119411771
2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124589919
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119607578
2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid
CID 25220591
2-[(3-bromophenyl)methylsulfonyl]-N-[2-(2-phenylethoxy)phenyl]acetamide
CID 60531511
5-[(3-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
CID 43323819

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfonyl]acetic acid?
The IUPAC name of 2-[(3-bromophenyl)methylsulfonyl]acetic acid (CID 24709843) is 2-[(3-bromophenyl)methylsulfonyl]acetic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfonyl]acetic acid?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfonyl]acetic acid is O=C(O)CS(=O)(=O)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfonyl]acetic acid?
The InChIKey is XFGDBXMRFDVKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4S/c10-8-3-1-2-7(4-8)5-15(13,14)6-9(11)12/h1-4H,5-6H2,(H,11,12).
What are the key properties of 2-[(3-bromophenyl)methylsulfonyl]acetic acid?
2-[(3-bromophenyl)methylsulfonyl]acetic acid has a molecular weight of 293.14 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfonyl]acetic acid is sourced from PubChem (CID 24709843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).