3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid

C11H12BrFO4S — CID 66115474

IUPAC3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C11H12BrFO4S/c1-7(4-11(14)15)18(16,17)6-8-2-3-9(13)5-10(8)12/h2-3,5,7H,4,6H2,1H3,(H,14,15)
InChIKeyIRTOFQACVBFUEW-UHFFFAOYSA-N
MW339.18 g/mol
LogP2.37
Rot. Bonds5

About 3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid

3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid (PubChem CID 66115474) has the molecular formula C11H12BrFO4S and a molecular weight of 339.18 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid
PubChem CID66115474
Molecular FormulaC11H12BrFO4S
Molecular Weight339.18 g/mol
Exact Mass337.96
IUPAC Name3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C11H12BrFO4S/c1-7(4-11(14)15)18(16,17)6-8-2-3-9(13)5-10(8)12/h2-3,5,7H,4,6H2,1H3,(H,14,15)
InChIKeyIRTOFQACVBFUEW-UHFFFAOYSA-N
XLogP2.37
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-bromo-4-fluorophenyl)methylsulfonyl]propan-2-amine
CID 81189216
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid
CID 66138492
(2R)-2-acetamido-3-[(2-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid
CID 107774865
2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 60838444
1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967990
3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butanoic acid
CID 107349554
1-(2-bromo-4-fluorophenyl)-4-methylhexan-2-one
CID 114967996
3-(2,4-difluorophenyl)sulfonylbutanoic acid
CID 43536511
3-[(4-bromothiophen-2-yl)methylsulfonyl]butanoic acid
CID 66115021
2-amino-N-[(2-bromo-4-fluorophenyl)methyl]propanamide
CID 119297944
5-amino-1-(2-bromo-4-fluorophenyl)-4-methylpentan-2-one
CID 116596500
4-(2-bromo-4-fluorophenyl)-3,3-dimethylbutanoic acid
CID 81004360

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid (CID 66115474) is 3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid is CC(CC(=O)O)S(=O)(=O)Cc1ccc(F)cc1Br.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid?
The InChIKey is IRTOFQACVBFUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO4S/c1-7(4-11(14)15)18(16,17)6-8-2-3-9(13)5-10(8)12/h2-3,5,7H,4,6H2,1H3,(H,14,15).
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid?
3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid has a molecular weight of 339.18 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid is sourced from PubChem (CID 66115474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).