1-(2,4-dihexylphenoxy)butane-1-sulfonic acid

C22H38O4S — CID 101315441

IUPAC1-(2,4-dihexylphenoxy)butane-1-sulfonic acid
SMILESCCCCCCc1ccc(OC(CCC)S(=O)(=O)O)c(CCCCCC)c1
InChIInChI=1S/C22H38O4S/c1-4-7-9-11-14-19-16-17-21(20(18-19)15-12-10-8-5-2)26-22(13-6-3)27(23,24)25/h16-18,22H,4-15H2,1-3H3,(H,23,24,25)
InChIKeyVCQKXQFSRAATGJ-UHFFFAOYSA-N
MW398.61 g/mol
LogP6.32
Rot. Bonds15

About 1-(2,4-dihexylphenoxy)butane-1-sulfonic acid

1-(2,4-dihexylphenoxy)butane-1-sulfonic acid (PubChem CID 101315441) has the molecular formula C22H38O4S and a molecular weight of 398.61 g/mol. Its IUPAC name is 1-(2,4-dihexylphenoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name1-(2,4-dihexylphenoxy)butane-1-sulfonic acid
PubChem CID101315441
Molecular FormulaC22H38O4S
Molecular Weight398.61 g/mol
Exact Mass398.25
IUPAC Name1-(2,4-dihexylphenoxy)butane-1-sulfonic acid
SMILESCCCCCCc1ccc(OC(CCC)S(=O)(=O)O)c(CCCCCC)c1
InChIInChI=1S/C22H38O4S/c1-4-7-9-11-14-19-16-17-21(20(18-19)15-12-10-8-5-2)26-22(13-6-3)27(23,24)25/h16-18,22H,4-15H2,1-3H3,(H,23,24,25)
InChIKeyVCQKXQFSRAATGJ-UHFFFAOYSA-N
XLogP6.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.61
LogP ≤ 56.32
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'}

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Related Compounds

1-(2,4-diheptylphenoxy)propane-1-sulfonic acid
CID 101315525
4-(2,4-dioctylphenoxy)butane-2-sulfonic acid
CID 101315765
3-[2,5-di(nonyl)phenoxy]butane-2-sulfonic acid
CID 101315927
3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid
CID 101315880
4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
CID 101315717
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
sodium 2-(2,4-dipentylphenoxy)butane-1-sulfonate
CID 101315272
4-(2,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315249
2-(2,4-dipentylphenoxy)butane-2-sulfonic acid
CID 101315321
sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate
CID 101315526
2-(2,5-dipentylphenoxy)butane-1-sulfonic acid
CID 101315275
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 14572973

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihexylphenoxy)butane-1-sulfonic acid?
The IUPAC name of 1-(2,4-dihexylphenoxy)butane-1-sulfonic acid (CID 101315441) is 1-(2,4-dihexylphenoxy)butane-1-sulfonic acid.
What is the SMILES notation for 1-(2,4-dihexylphenoxy)butane-1-sulfonic acid?
The canonical SMILES for 1-(2,4-dihexylphenoxy)butane-1-sulfonic acid is CCCCCCc1ccc(OC(CCC)S(=O)(=O)O)c(CCCCCC)c1.
What is the InChIKey of 1-(2,4-dihexylphenoxy)butane-1-sulfonic acid?
The InChIKey is VCQKXQFSRAATGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4S/c1-4-7-9-11-14-19-16-17-21(20(18-19)15-12-10-8-5-2)26-22(13-6-3)27(23,24)25/h16-18,22H,4-15H2,1-3H3,(H,23,24,25).
What are the key properties of 1-(2,4-dihexylphenoxy)butane-1-sulfonic acid?
1-(2,4-dihexylphenoxy)butane-1-sulfonic acid has a molecular weight of 398.61 g/mol, XLogP of 6.32, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihexylphenoxy)butane-1-sulfonic acid is sourced from PubChem (CID 101315441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).