3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid

C12H16O5S — CID 82180535

IUPAC3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid
SMILESCc1ccc(OCCS(=O)(=O)CCC(=O)O)cc1
InChIInChI=1S/C12H16O5S/c1-10-2-4-11(5-3-10)17-7-9-18(15,16)8-6-12(13)14/h2-5H,6-9H2,1H3,(H,13,14)
InChIKeyIESRMQURXFSORZ-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.26
Rot. Bonds7

About 3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid

3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid (PubChem CID 82180535) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid
PubChem CID82180535
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid
SMILESCc1ccc(OCCS(=O)(=O)CCC(=O)O)cc1
InChIInChI=1S/C12H16O5S/c1-10-2-4-11(5-3-10)17-7-9-18(15,16)8-6-12(13)14/h2-5H,6-9H2,1H3,(H,13,14)
InChIKeyIESRMQURXFSORZ-UHFFFAOYSA-N
XLogP1.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid
CID 82180534
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
3-(4-phenoxybutylsulfonyl)propanoic acid
CID 82180539
4-[2-(4-aminophenoxy)ethylsulfonyl]butanoic acid
CID 82183011
2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile
CID 82180986
5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid
CID 117097925
ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833789
6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid
CID 117098039
4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline
CID 82178347
2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid
CID 43239733

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid?
The IUPAC name of 3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid (CID 82180535) is 3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid.
What is the SMILES notation for 3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid?
The canonical SMILES for 3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid is Cc1ccc(OCCS(=O)(=O)CCC(=O)O)cc1.
What is the InChIKey of 3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid?
The InChIKey is IESRMQURXFSORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-10-2-4-11(5-3-10)17-7-9-18(15,16)8-6-12(13)14/h2-5H,6-9H2,1H3,(H,13,14).
What are the key properties of 3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid?
3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid has a molecular weight of 272.32 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid is sourced from PubChem (CID 82180535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).