5-(4-methylsulfonylphenyl)pentanoic acid

C12H16O4S — CID 98784573

IUPAC5-(4-methylsulfonylphenyl)pentanoic acid
SMILESCS(=O)(=O)c1ccc(CCCCC(=O)O)cc1
InChIInChI=1S/C12H16O4S/c1-17(15,16)11-8-6-10(7-9-11)4-2-3-5-12(13)14/h6-9H,2-5H2,1H3,(H,13,14)
InChIKeyUKONGMOSOKPRMR-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.89
Rot. Bonds6

About 5-(4-methylsulfonylphenyl)pentanoic acid

5-(4-methylsulfonylphenyl)pentanoic acid (PubChem CID 98784573) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)pentanoic acid.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)pentanoic acid
PubChem CID98784573
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name5-(4-methylsulfonylphenyl)pentanoic acid
SMILESCS(=O)(=O)c1ccc(CCCCC(=O)O)cc1
InChIInChI=1S/C12H16O4S/c1-17(15,16)11-8-6-10(7-9-11)4-2-3-5-12(13)14/h6-9H,2-5H2,1H3,(H,13,14)
InChIKeyUKONGMOSOKPRMR-UHFFFAOYSA-N
XLogP1.89
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

14-(4-sulfophenyl)tetradecanoic acid
CID 90747531
4-(4-methylsulfonylphenyl)butanamide
CID 66848825
methyl 4-(4-methylsulfonylphenyl)butanoate
CID 98784574
10-(4-methylphenyl)decanoic acid
CID 54262490
1-(4-bromobutyl)-4-methylsulfonylbenzene
CID 83967555
2-methyl-6-(4-methylsulfonylphenyl)hexan-2-ol
CID 98018337
15-phenylpentadecanoic acid
CID 2737151
7-(4-iodophenyl)heptanoic acid
CID 177483295
6-(4-fluorophenyl)hexanoic acid
CID 14739735
5-(4-acetamidophenyl)pentanoic acid
CID 82255364
4-(2-methyl-4-methylsulfonylphenyl)butanoic acid
CID 117394411
5-(4-methylsulfonylanilino)-5-oxopentanoic acid
CID 43397158

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)pentanoic acid?
The IUPAC name of 5-(4-methylsulfonylphenyl)pentanoic acid (CID 98784573) is 5-(4-methylsulfonylphenyl)pentanoic acid.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)pentanoic acid?
The canonical SMILES for 5-(4-methylsulfonylphenyl)pentanoic acid is CS(=O)(=O)c1ccc(CCCCC(=O)O)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)pentanoic acid?
The InChIKey is UKONGMOSOKPRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-17(15,16)11-8-6-10(7-9-11)4-2-3-5-12(13)14/h6-9H,2-5H2,1H3,(H,13,14).
What are the key properties of 5-(4-methylsulfonylphenyl)pentanoic acid?
5-(4-methylsulfonylphenyl)pentanoic acid has a molecular weight of 256.32 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)pentanoic acid is sourced from PubChem (CID 98784573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).