2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid

C13H18O5S — CID 54935646

IUPAC2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid
SMILESCOCCCS(=O)(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O5S/c1-18-8-5-9-19(16,17)12(13(14)15)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,14,15)
InChIKeyUZHNSQGVNLQPQS-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.13
Rot. Bonds8

About 2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid

2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid (PubChem CID 54935646) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid
PubChem CID54935646
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid
SMILESCOCCCS(=O)(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O5S/c1-18-8-5-9-19(16,17)12(13(14)15)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,14,15)
InChIKeyUZHNSQGVNLQPQS-UHFFFAOYSA-N
XLogP1.13
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-methoxypropylsulfonyl)-3-phenylpropanoic 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

2-heptylsulfonyl-3-phenylpropanoic acid
CID 60793032
2-(3-methoxypropylsulfonyl)pentanoic acid
CID 83038871
(2R)-2-methylsulfonyl-3-phenylpropanoic acid
CID 93311954
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
3-phenyl-2-sulfamoylpropanoic acid
CID 70062822
2-(2-methoxyethylsulfonyl)butanoic acid
CID 43808940
N-(1-chloro-3-phenylpropan-2-yl)-3-methoxypropane-1-sulfonamide
CID 65031129
2-(2-methoxyethoxy)-3-phenylpropanoic acid
CID 10176890
3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
CID 61278803
2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid
CID 104646827
3-amino-2-(2-methoxyethylsulfonyl)propanoic acid
CID 64695883
2-(cyclopentylmethylsulfonyl)-3-phenylpropanoic acid
CID 61342443

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid?
The IUPAC name of 2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid (CID 54935646) is 2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid is COCCCS(=O)(=O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid?
The InChIKey is UZHNSQGVNLQPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-18-8-5-9-19(16,17)12(13(14)15)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,14,15).
What are the key properties of 2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid?
2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid is sourced from PubChem (CID 54935646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).