2-[3-(3-methylphenoxy)propylsulfonyl]propanoic acid

C13H18O5S — CID 82180795

IUPAC2-[3-(3-methylphenoxy)propylsulfonyl]propanoic acid
SMILESCc1cccc(OCCCS(=O)(=O)C(C)C(=O)O)c1
InChIInChI=1S/C13H18O5S/c1-10-5-3-6-12(9-10)18-7-4-8-19(16,17)11(2)13(14)15/h3,5-6,9,11H,4,7-8H2,1-2H3,(H,14,15)
InChIKeyXTTTYFKBPQNZOD-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.65
Rot. Bonds7

About 2-[3-(3-methylphenoxy)propylsulfonyl]propanoic acid

2-[3-(3-methylphenoxy)propylsulfonyl]propanoic acid (PubChem CID 82180795) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[3-(3-methylphenoxy)propylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-[3-(3-methylphenoxy)propylsulfonyl]propanoic acid
PubChem CID82180795
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name2-[3-(3-methylphenoxy)propylsulfonyl]propanoic acid
SMILESCc1cccc(OCCCS(=O)(=O)C(C)C(=O)O)c1
InChIInChI=1S/C13H18O5S/c1-10-5-3-6-12(9-10)18-7-4-8-19(16,17)11(2)13(14)15/h3,5-6,9,11H,4,7-8H2,1-2H3,(H,14,15)
InChIKeyXTTTYFKBPQNZOD-UHFFFAOYSA-N
XLogP1.65
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.65
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

2-benzylsulfonyl-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 86923044
3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid
CID 82180534
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
2-methyl-3-[2-(3-methylphenoxy)ethylamino]butanoic acid
CID 79392076
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
2-[1-[2-(3-methylphenoxy)ethyl]azetidin-3-yl]propanoic acid
CID 116684269
3-[3-(3-methylphenoxy)propylsulfanyl]butanoic acid
CID 66138507
(2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid
CID 104965093
4-(3-methylphenoxy)butanoyl bromide
CID 21330549
3-(3-methylphenoxy)-N-(1-phenylethyl)propanamide
CID 43006794
5-(3-methylphenoxy)-2-(2-methylphenyl)pentanoic acid
CID 82136641
2-(3-methylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 892170

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenoxy)propylsulfonyl]propanoic acid?
The IUPAC name of 2-[3-(3-methylphenoxy)propylsulfonyl]propanoic acid (CID 82180795) is 2-[3-(3-methylphenoxy)propylsulfonyl]propanoic acid.
What is the SMILES notation for 2-[3-(3-methylphenoxy)propylsulfonyl]propanoic acid?
The canonical SMILES for 2-[3-(3-methylphenoxy)propylsulfonyl]propanoic acid is Cc1cccc(OCCCS(=O)(=O)C(C)C(=O)O)c1.
What is the InChIKey of 2-[3-(3-methylphenoxy)propylsulfonyl]propanoic acid?
The InChIKey is XTTTYFKBPQNZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-10-5-3-6-12(9-10)18-7-4-8-19(16,17)11(2)13(14)15/h3,5-6,9,11H,4,7-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[3-(3-methylphenoxy)propylsulfonyl]propanoic acid?
2-[3-(3-methylphenoxy)propylsulfonyl]propanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenoxy)propylsulfonyl]propanoic acid is sourced from PubChem (CID 82180795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).