5-(4-methylsulfonylphenyl)hexanoic acid

C13H18O4S — CID 112514130

IUPAC5-(4-methylsulfonylphenyl)hexanoic acid
SMILESCC(CCCC(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18O4S/c1-10(4-3-5-13(14)15)11-6-8-12(9-7-11)18(2,16)17/h6-10H,3-5H2,1-2H3,(H,14,15)
InChIKeyBOEVYCZCFTYCDP-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.45
Rot. Bonds6

About 5-(4-methylsulfonylphenyl)hexanoic acid

5-(4-methylsulfonylphenyl)hexanoic acid (PubChem CID 112514130) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)hexanoic acid.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)hexanoic acid
PubChem CID112514130
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name5-(4-methylsulfonylphenyl)hexanoic acid
SMILESCC(CCCC(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18O4S/c1-10(4-3-5-13(14)15)11-6-8-12(9-7-11)18(2,16)17/h6-10H,3-5H2,1-2H3,(H,14,15)
InChIKeyBOEVYCZCFTYCDP-UHFFFAOYSA-N
XLogP2.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-methylsulfonylphenyl)pentanoic acid
CID 98784573
2-bromo-1-(4-methylsulfonylphenyl)ethanol
CID 13337385
5-(4-propan-2-ylphenyl)sulfonylpentanoic acid
CID 28971936
5-(4-methylsulfonylanilino)-5-oxopentanoic acid
CID 43397158
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43244916
5-(4-butan-2-ylphenyl)-5-chloropentanoic acid
CID 82367075
4-methyl-5-(4-methylsulfonylanilino)pentanoic acid
CID 82682615
1-(4-methylsulfonylphenyl)heptan-1-ol
CID 115783500
2-(4-methylsulfonylphenyl)octane-4,5-diol
CID 83926393
6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid
CID 58110176
5-(4-sulfophenyl)dodecanoic acid
CID 139597216
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]hexanamide
CID 75870203

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)hexanoic acid?
The IUPAC name of 5-(4-methylsulfonylphenyl)hexanoic acid (CID 112514130) is 5-(4-methylsulfonylphenyl)hexanoic acid.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)hexanoic acid?
The canonical SMILES for 5-(4-methylsulfonylphenyl)hexanoic acid is CC(CCCC(=O)O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)hexanoic acid?
The InChIKey is BOEVYCZCFTYCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-10(4-3-5-13(14)15)11-6-8-12(9-7-11)18(2,16)17/h6-10H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 5-(4-methylsulfonylphenyl)hexanoic acid?
5-(4-methylsulfonylphenyl)hexanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)hexanoic acid is sourced from PubChem (CID 112514130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).