2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid

C11H13BrO4S — CID 54970697

IUPAC2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid
SMILESCOc1ccc(CS(=O)C(C)C(=O)O)cc1Br
InChIInChI=1S/C11H13BrO4S/c1-7(11(13)14)17(15)6-8-3-4-10(16-2)9(12)5-8/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyYCEOEHKXQLUWHS-UHFFFAOYSA-N
MW321.19 g/mol
LogP2.18
Rot. Bonds5

About 2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid

2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid (PubChem CID 54970697) has the molecular formula C11H13BrO4S and a molecular weight of 321.19 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid
PubChem CID54970697
Molecular FormulaC11H13BrO4S
Molecular Weight321.19 g/mol
Exact Mass319.97
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid
SMILESCOc1ccc(CS(=O)C(C)C(=O)O)cc1Br
InChIInChI=1S/C11H13BrO4S/c1-7(11(13)14)17(15)6-8-3-4-10(16-2)9(12)5-8/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyYCEOEHKXQLUWHS-UHFFFAOYSA-N
XLogP2.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine
CID 81194050
2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 60982599
2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 105353488
2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149674
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137171
3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 117042265
3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219611
1-(3-bromo-4-methoxyphenyl)-3,4-dimethylpentan-2-ol
CID 115779394
3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide
CID 83926107
4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one
CID 116612395
3-(3-bromo-4-methoxyphenyl)-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 123177284

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid (CID 54970697) is 2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid is COc1ccc(CS(=O)C(C)C(=O)O)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid?
The InChIKey is YCEOEHKXQLUWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4S/c1-7(11(13)14)17(15)6-8-3-4-10(16-2)9(12)5-8/h3-5,7H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid?
2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid has a molecular weight of 321.19 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 54970697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).