2-(2-bromophenyl)-4-propylsulfonylbutanoic acid

C13H17BrO4S — CID 106727852

IUPAC2-(2-bromophenyl)-4-propylsulfonylbutanoic acid
SMILESCCCS(=O)(=O)CCC(C(=O)O)c1ccccc1Br
InChIInChI=1S/C13H17BrO4S/c1-2-8-19(17,18)9-7-11(13(15)16)10-5-3-4-6-12(10)14/h3-6,11H,2,7-9H2,1H3,(H,15,16)
InChIKeyOZADPVFEIQHWHC-UHFFFAOYSA-N
MW349.25 g/mol
LogP2.83
Rot. Bonds7

About 2-(2-bromophenyl)-4-propylsulfonylbutanoic acid

2-(2-bromophenyl)-4-propylsulfonylbutanoic acid (PubChem CID 106727852) has the molecular formula C13H17BrO4S and a molecular weight of 349.25 g/mol. Its IUPAC name is 2-(2-bromophenyl)-4-propylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(2-bromophenyl)-4-propylsulfonylbutanoic acid
PubChem CID106727852
Molecular FormulaC13H17BrO4S
Molecular Weight349.25 g/mol
Exact Mass348.00
IUPAC Name2-(2-bromophenyl)-4-propylsulfonylbutanoic acid
SMILESCCCS(=O)(=O)CCC(C(=O)O)c1ccccc1Br
InChIInChI=1S/C13H17BrO4S/c1-2-8-19(17,18)9-7-11(13(15)16)10-5-3-4-6-12(10)14/h3-6,11H,2,7-9H2,1H3,(H,15,16)
InChIKeyOZADPVFEIQHWHC-UHFFFAOYSA-N
XLogP2.83
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromophenyl)-5,5-dimethylhexanoic acid
CID 79439814
2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid
CID 104565058
N-[2-(2-bromophenyl)-4-propylsulfonylbutyl]cyclopropanamine
CID 106730256
potassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide
CID 159333671
2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid
CID 83043357
2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid
CID 79438904
2-(2-bromophenyl)-3-(4-methoxyphenyl)propanoic acid
CID 79439722
4,6-bis(2-bromophenyl)-2,8-dimethylnonan-5-one
CID 141224768
2-[2-(cyclopropylsulfamoyl)phenyl]pentanoic acid
CID 104571930
2-(2-amino-3-bromophenyl)decanoic acid
CID 106987429
(2R)-2-(2-bromophenyl)-2-methoxyacetic acid
CID 124585261
2-(1-carboxybutyl)benzoic acid
CID 51041232

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-4-propylsulfonylbutanoic acid?
The IUPAC name of 2-(2-bromophenyl)-4-propylsulfonylbutanoic acid (CID 106727852) is 2-(2-bromophenyl)-4-propylsulfonylbutanoic acid.
What is the SMILES notation for 2-(2-bromophenyl)-4-propylsulfonylbutanoic acid?
The canonical SMILES for 2-(2-bromophenyl)-4-propylsulfonylbutanoic acid is CCCS(=O)(=O)CCC(C(=O)O)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-4-propylsulfonylbutanoic acid?
The InChIKey is OZADPVFEIQHWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4S/c1-2-8-19(17,18)9-7-11(13(15)16)10-5-3-4-6-12(10)14/h3-6,11H,2,7-9H2,1H3,(H,15,16).
What are the key properties of 2-(2-bromophenyl)-4-propylsulfonylbutanoic acid?
2-(2-bromophenyl)-4-propylsulfonylbutanoic acid has a molecular weight of 349.25 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-4-propylsulfonylbutanoic acid is sourced from PubChem (CID 106727852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).