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

C26H46O4S — CID 101315717

IUPAC4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
SMILESCCCCCCCCc1ccc(OCCCCS(=O)(=O)O)c(CCCCCCCC)c1
InChIInChI=1S/C26H46O4S/c1-3-5-7-9-11-13-17-24-19-20-26(30-21-15-16-22-31(27,28)29)25(23-24)18-14-12-10-8-6-4-2/h19-20,23H,3-18,21-22H2,1-2H3,(H,27,28,29)
InChIKeyVRJDQYKDKPFBRD-UHFFFAOYSA-N
MW454.72 g/mol
LogP7.54
Rot. Bonds20

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

4-(2,4-dioctylphenoxy)butane-1-sulfonic acid (PubChem CID 101315717) has the molecular formula C26H46O4S and a molecular weight of 454.72 g/mol. Its IUPAC name is 4-(2,4-dioctylphenoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
PubChem CID101315717
Molecular FormulaC26H46O4S
Molecular Weight454.72 g/mol
Exact Mass454.31
IUPAC Name4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
SMILESCCCCCCCCc1ccc(OCCCCS(=O)(=O)O)c(CCCCCCCC)c1
InChIInChI=1S/C26H46O4S/c1-3-5-7-9-11-13-17-24-19-20-26(30-21-15-16-22-31(27,28)29)25(23-24)18-14-12-10-8-6-4-2/h19-20,23H,3-18,21-22H2,1-2H3,(H,27,28,29)
InChIKeyVRJDQYKDKPFBRD-UHFFFAOYSA-N
XLogP7.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 57.54
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

4-(2,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315249
4-(2,5-diheptylphenoxy)butane-1-sulfonic acid
CID 101315563
sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate
CID 101315500
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
4-(2,4-dioctylphenoxy)butane-2-sulfonic acid
CID 101315765
5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401
4-(3,5-dihexylphenoxy)butane-1-sulfonic acid
CID 101315413
4-(2,3-dihexylphenoxy)butane-1-sulfonic acid
CID 101315403
4-(3,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315255
1-(2,4-diheptylphenoxy)propane-1-sulfonic acid
CID 101315525
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
15-[2-[2,4-di(nonyl)phenoxy]ethoxy]pentadecanal
CID 58616728

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioctylphenoxy)butane-1-sulfonic acid?
The IUPAC name of 4-(2,4-dioctylphenoxy)butane-1-sulfonic acid (CID 101315717) is 4-(2,4-dioctylphenoxy)butane-1-sulfonic acid.
What is the SMILES notation for 4-(2,4-dioctylphenoxy)butane-1-sulfonic acid?
The canonical SMILES for 4-(2,4-dioctylphenoxy)butane-1-sulfonic acid is CCCCCCCCc1ccc(OCCCCS(=O)(=O)O)c(CCCCCCCC)c1.
What is the InChIKey of 4-(2,4-dioctylphenoxy)butane-1-sulfonic acid?
The InChIKey is VRJDQYKDKPFBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O4S/c1-3-5-7-9-11-13-17-24-19-20-26(30-21-15-16-22-31(27,28)29)25(23-24)18-14-12-10-8-6-4-2/h19-20,23H,3-18,21-22H2,1-2H3,(H,27,28,29).
What are the key properties of 4-(2,4-dioctylphenoxy)butane-1-sulfonic acid?
4-(2,4-dioctylphenoxy)butane-1-sulfonic acid has a molecular weight of 454.72 g/mol, XLogP of 7.54, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioctylphenoxy)butane-1-sulfonic acid is sourced from PubChem (CID 101315717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).