3-(4-phenoxybutylsulfonyl)propanoic acid

C13H18O5S — CID 82180539

IUPAC3-(4-phenoxybutylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)CCCCOc1ccccc1
InChIInChI=1S/C13H18O5S/c14-13(15)8-11-19(16,17)10-5-4-9-18-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,14,15)
InChIKeyDYZKQHRRYPUWPL-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.74
Rot. Bonds9

About 3-(4-phenoxybutylsulfonyl)propanoic acid

3-(4-phenoxybutylsulfonyl)propanoic acid (PubChem CID 82180539) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-(4-phenoxybutylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(4-phenoxybutylsulfonyl)propanoic acid
PubChem CID82180539
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name3-(4-phenoxybutylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)CCCCOc1ccccc1
InChIInChI=1S/C13H18O5S/c14-13(15)8-11-19(16,17)10-5-4-9-18-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,14,15)
InChIKeyDYZKQHRRYPUWPL-UHFFFAOYSA-N
XLogP1.74
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-phenoxynonanoic acid
CID 15887638
3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid
CID 82180535
10-phenoxydecane-1-sulfonic acid
CID 58984193
3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid
CID 82180534
4-[2-(4-aminophenoxy)ethylsulfonyl]butanoic acid
CID 82183011
manganese;3-phenoxypropanoic acid;zirconium
CID 175105332
4-(2-phenoxyethylsulfamoyl)butanoic acid
CID 55012765
5-(2-carboxyethylsulfonyl)pentanoic acid
CID 117098076
4-[methyl(2-phenoxyethyl)sulfamoyl]butanoic acid
CID 60953631
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
phenyl 5-phenoxypentanoate
CID 54534861
3-(2-pentylsulfonylethoxy)benzoic acid
CID 107746545

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxybutylsulfonyl)propanoic acid?
The IUPAC name of 3-(4-phenoxybutylsulfonyl)propanoic acid (CID 82180539) is 3-(4-phenoxybutylsulfonyl)propanoic acid.
What is the SMILES notation for 3-(4-phenoxybutylsulfonyl)propanoic acid?
The canonical SMILES for 3-(4-phenoxybutylsulfonyl)propanoic acid is O=C(O)CCS(=O)(=O)CCCCOc1ccccc1.
What is the InChIKey of 3-(4-phenoxybutylsulfonyl)propanoic acid?
The InChIKey is DYZKQHRRYPUWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c14-13(15)8-11-19(16,17)10-5-4-9-18-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,14,15).
What are the key properties of 3-(4-phenoxybutylsulfonyl)propanoic acid?
3-(4-phenoxybutylsulfonyl)propanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxybutylsulfonyl)propanoic acid is sourced from PubChem (CID 82180539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).