4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid

C12H15FO4S — CID 113437078

IUPAC4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid
SMILESCOCCCCS(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H15FO4S/c1-17-6-2-3-7-18(16)11-8-9(12(14)15)4-5-10(11)13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyCTGAVCYGHCDCIJ-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.06
Rot. Bonds7

About 4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid

4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid (PubChem CID 113437078) has the molecular formula C12H15FO4S and a molecular weight of 274.31 g/mol. Its IUPAC name is 4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid
PubChem CID113437078
Molecular FormulaC12H15FO4S
Molecular Weight274.31 g/mol
Exact Mass274.07
IUPAC Name4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid
SMILESCOCCCCS(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H15FO4S/c1-17-6-2-3-7-18(16)11-8-9(12(14)15)4-5-10(11)13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyCTGAVCYGHCDCIJ-UHFFFAOYSA-N
XLogP2.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-fluoro-3-(4-methoxybutylsulfinyl)benzoic 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-butylsulfinyl-4-fluorobenzoic acid
CID 80558161
3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid
CID 80558204
4-fluoro-3-(1-methoxypropan-2-ylsulfinyl)benzoic acid
CID 80558184
4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid
CID 106728552
4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid
CID 114530978
4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290128
5-(2,5-difluorophenyl)sulfinylpentanoic acid
CID 61303969
4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid
CID 80558387
3-fluoro-4-(4-methoxybutylamino)benzoic acid
CID 62710161
2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid
CID 104539441
1-(3,4-difluorophenyl)-4-methoxybutan-1-one
CID 62622615
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid (CID 113437078) is 4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid is COCCCCS(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid?
The InChIKey is CTGAVCYGHCDCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4S/c1-17-6-2-3-7-18(16)11-8-9(12(14)15)4-5-10(11)13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15).
What are the key properties of 4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid?
4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid has a molecular weight of 274.31 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid is sourced from PubChem (CID 113437078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).