3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid

C21H34O5S — CID 139784297

IUPAC3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid
SMILESCCCCCCCCC(CC(=O)O)c1ccc(S(=O)(=O)CCC)cc1OC
InChIInChI=1S/C21H34O5S/c1-4-6-7-8-9-10-11-17(15-21(22)23)19-13-12-18(16-20(19)26-3)27(24,25)14-5-2/h12-13,16-17H,4-11,14-15H2,1-3H3,(H,22,23)
InChIKeyHZNFYEWHKYUNEC-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.19
Rot. Bonds14

About 3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid

3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid (PubChem CID 139784297) has the molecular formula C21H34O5S and a molecular weight of 398.57 g/mol. Its IUPAC name is 3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid
PubChem CID139784297
Molecular FormulaC21H34O5S
Molecular Weight398.57 g/mol
Exact Mass398.21
IUPAC Name3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid
SMILESCCCCCCCCC(CC(=O)O)c1ccc(S(=O)(=O)CCC)cc1OC
InChIInChI=1S/C21H34O5S/c1-4-6-7-8-9-10-11-17(15-21(22)23)19-13-12-18(16-20(19)26-3)27(24,25)14-5-2/h12-13,16-17H,4-11,14-15H2,1-3H3,(H,22,23)
InChIKeyHZNFYEWHKYUNEC-UHFFFAOYSA-N
XLogP5.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-methoxy-4-propylsulfonylphenyl)undecanoic 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-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid
CID 19348452
3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid
CID 19348473
3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid
CID 19348523
methyl 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate
CID 139784337
3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid
CID 83949778
4-butyl-3-[3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoylamino]benzoic acid
CID 67583732
N-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide
CID 139784469
2-methoxy-4-propylsulfonylaniline
CID 15153318
2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine
CID 70127286
3-(2-methoxy-5-methylphenyl)hexanoic acid
CID 112501926
methyl 3-[2-methoxy-4-(3-methylsulfanylpropoxy)phenyl]octanoate
CID 19348689
methyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate
CID 139784348

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid?
The IUPAC name of 3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid (CID 139784297) is 3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid.
What is the SMILES notation for 3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid?
The canonical SMILES for 3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid is CCCCCCCCC(CC(=O)O)c1ccc(S(=O)(=O)CCC)cc1OC.
What is the InChIKey of 3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid?
The InChIKey is HZNFYEWHKYUNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5S/c1-4-6-7-8-9-10-11-17(15-21(22)23)19-13-12-18(16-20(19)26-3)27(24,25)14-5-2/h12-13,16-17H,4-11,14-15H2,1-3H3,(H,22,23).
What are the key properties of 3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid?
3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid has a molecular weight of 398.57 g/mol, XLogP of 5.19, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid is sourced from PubChem (CID 139784297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).