4-[2-(4-aminophenoxy)ethylsulfonyl]butanoic acid

C12H17NO5S — CID 82183011

IUPAC4-[2-(4-aminophenoxy)ethylsulfonyl]butanoic acid
SMILESNc1ccc(OCCS(=O)(=O)CCCC(=O)O)cc1
InChIInChI=1S/C12H17NO5S/c13-10-3-5-11(6-4-10)18-7-9-19(16,17)8-1-2-12(14)15/h3-6H,1-2,7-9,13H2,(H,14,15)
InChIKeyFEMFQSSNUJNBSO-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.93
Rot. Bonds8

About 4-[2-(4-aminophenoxy)ethylsulfonyl]butanoic acid

4-[2-(4-aminophenoxy)ethylsulfonyl]butanoic acid (PubChem CID 82183011) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-[2-(4-aminophenoxy)ethylsulfonyl]butanoic acid.

Molecular Properties

Compound Name4-[2-(4-aminophenoxy)ethylsulfonyl]butanoic acid
PubChem CID82183011
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name4-[2-(4-aminophenoxy)ethylsulfonyl]butanoic acid
SMILESNc1ccc(OCCS(=O)(=O)CCCC(=O)O)cc1
InChIInChI=1S/C12H17NO5S/c13-10-3-5-11(6-4-10)18-7-9-19(16,17)8-1-2-12(14)15/h3-6H,1-2,7-9,13H2,(H,14,15)
InChIKeyFEMFQSSNUJNBSO-UHFFFAOYSA-N
XLogP0.93
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminophenoxy)butanoic acid
CID 14451763
6-(4-aminophenoxy)hexanoic acid
CID 3028577
4-[4-[(Z)-2-(4-aminophenyl)ethenyl]phenoxy]butanoic acid
CID 69438444
3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid
CID 82180535
3-(4-phenoxybutylsulfonyl)propanoic acid
CID 82180539
4-(4-sulfamoylphenoxy)butanoic acid
CID 43164527
4-[methyl(2-phenoxyethyl)sulfamoyl]butanoic acid
CID 60953631
4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline
CID 63119751
4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline
CID 82178347
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
3-(4-aminophenoxy)propylcarbamic acid
CID 22640978

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenoxy)ethylsulfonyl]butanoic acid?
The IUPAC name of 4-[2-(4-aminophenoxy)ethylsulfonyl]butanoic acid (CID 82183011) is 4-[2-(4-aminophenoxy)ethylsulfonyl]butanoic acid.
What is the SMILES notation for 4-[2-(4-aminophenoxy)ethylsulfonyl]butanoic acid?
The canonical SMILES for 4-[2-(4-aminophenoxy)ethylsulfonyl]butanoic acid is Nc1ccc(OCCS(=O)(=O)CCCC(=O)O)cc1.
What is the InChIKey of 4-[2-(4-aminophenoxy)ethylsulfonyl]butanoic acid?
The InChIKey is FEMFQSSNUJNBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c13-10-3-5-11(6-4-10)18-7-9-19(16,17)8-1-2-12(14)15/h3-6H,1-2,7-9,13H2,(H,14,15).
What are the key properties of 4-[2-(4-aminophenoxy)ethylsulfonyl]butanoic acid?
4-[2-(4-aminophenoxy)ethylsulfonyl]butanoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminophenoxy)ethylsulfonyl]butanoic acid is sourced from PubChem (CID 82183011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).