4-(3,5-dihexylphenoxy)butane-1-sulfonic acid

C22H38O4S — CID 101315413

IUPAC4-(3,5-dihexylphenoxy)butane-1-sulfonic acid
SMILESCCCCCCc1cc(CCCCCC)cc(OCCCCS(=O)(=O)O)c1
InChIInChI=1S/C22H38O4S/c1-3-5-7-9-13-20-17-21(14-10-8-6-4-2)19-22(18-20)26-15-11-12-16-27(23,24)25/h17-19H,3-16H2,1-2H3,(H,23,24,25)
InChIKeyJBNJGCJUQWVZHQ-UHFFFAOYSA-N
MW398.61 g/mol
LogP5.98
Rot. Bonds16

About 4-(3,5-dihexylphenoxy)butane-1-sulfonic acid

4-(3,5-dihexylphenoxy)butane-1-sulfonic acid (PubChem CID 101315413) has the molecular formula C22H38O4S and a molecular weight of 398.61 g/mol. Its IUPAC name is 4-(3,5-dihexylphenoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(3,5-dihexylphenoxy)butane-1-sulfonic acid
PubChem CID101315413
Molecular FormulaC22H38O4S
Molecular Weight398.61 g/mol
Exact Mass398.25
IUPAC Name4-(3,5-dihexylphenoxy)butane-1-sulfonic acid
SMILESCCCCCCc1cc(CCCCCC)cc(OCCCCS(=O)(=O)O)c1
InChIInChI=1S/C22H38O4S/c1-3-5-7-9-13-20-17-21(14-10-8-6-4-2)19-22(18-20)26-15-11-12-16-27(23,24)25/h17-19H,3-16H2,1-2H3,(H,23,24,25)
InChIKeyJBNJGCJUQWVZHQ-UHFFFAOYSA-N
XLogP5.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.61
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(3,5-dihexylphenoxy)butane-1-sulfonic 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

4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
CID 161490776
4-(3,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315255
1-butyl-3,5-di(undecoxy)benzene
CID 173166651
1-butyl-3,5-di(octacosoxy)benzene
CID 91381222
1-butyl-3,5-diheptoxybenzene
CID 91325989
4-(2,5-diheptylphenoxy)butane-1-sulfonic acid
CID 101315563
4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
CID 101315717
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 102201991
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 132605048
4-(2,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315249
2-(3,5-dihexylphenoxy)propane-1-sulfonic acid
CID 101315365

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihexylphenoxy)butane-1-sulfonic acid?
The IUPAC name of 4-(3,5-dihexylphenoxy)butane-1-sulfonic acid (CID 101315413) is 4-(3,5-dihexylphenoxy)butane-1-sulfonic acid.
What is the SMILES notation for 4-(3,5-dihexylphenoxy)butane-1-sulfonic acid?
The canonical SMILES for 4-(3,5-dihexylphenoxy)butane-1-sulfonic acid is CCCCCCc1cc(CCCCCC)cc(OCCCCS(=O)(=O)O)c1.
What is the InChIKey of 4-(3,5-dihexylphenoxy)butane-1-sulfonic acid?
The InChIKey is JBNJGCJUQWVZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4S/c1-3-5-7-9-13-20-17-21(14-10-8-6-4-2)19-22(18-20)26-15-11-12-16-27(23,24)25/h17-19H,3-16H2,1-2H3,(H,23,24,25).
What are the key properties of 4-(3,5-dihexylphenoxy)butane-1-sulfonic acid?
4-(3,5-dihexylphenoxy)butane-1-sulfonic acid has a molecular weight of 398.61 g/mol, XLogP of 5.98, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dihexylphenoxy)butane-1-sulfonic acid is sourced from PubChem (CID 101315413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).