4-(2,5-diheptylphenoxy)butane-1-sulfonic acid

C24H42O4S — CID 101315563

IUPAC4-(2,5-diheptylphenoxy)butane-1-sulfonic acid
SMILESCCCCCCCc1ccc(CCCCCCC)c(OCCCCS(=O)(=O)O)c1
InChIInChI=1S/C24H42O4S/c1-3-5-7-9-11-15-22-17-18-23(16-12-10-8-6-4-2)24(21-22)28-19-13-14-20-29(25,26)27/h17-18,21H,3-16,19-20H2,1-2H3,(H,25,26,27)
InChIKeyZBTFYVVRODBGST-UHFFFAOYSA-N
MW426.66 g/mol
LogP6.76
Rot. Bonds18

About 4-(2,5-diheptylphenoxy)butane-1-sulfonic acid

4-(2,5-diheptylphenoxy)butane-1-sulfonic acid (PubChem CID 101315563) has the molecular formula C24H42O4S and a molecular weight of 426.66 g/mol. Its IUPAC name is 4-(2,5-diheptylphenoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2,5-diheptylphenoxy)butane-1-sulfonic acid
PubChem CID101315563
Molecular FormulaC24H42O4S
Molecular Weight426.66 g/mol
Exact Mass426.28
IUPAC Name4-(2,5-diheptylphenoxy)butane-1-sulfonic acid
SMILESCCCCCCCc1ccc(CCCCCCC)c(OCCCCS(=O)(=O)O)c1
InChIInChI=1S/C24H42O4S/c1-3-5-7-9-11-15-22-17-18-23(16-12-10-8-6-4-2)24(21-22)28-19-13-14-20-29(25,26)27/h17-18,21H,3-16,19-20H2,1-2H3,(H,25,26,27)
InChIKeyZBTFYVVRODBGST-UHFFFAOYSA-N
XLogP6.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.66
LogP ≤ 56.76
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-dioctylphenoxy)butane-1-sulfonic acid
CID 101315717
4-(2,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315249
3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid
CID 101315880
5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401
4-(3,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315255
4-(3,5-dihexylphenoxy)butane-1-sulfonic acid
CID 101315413
4-(2,3-dihexylphenoxy)butane-1-sulfonic acid
CID 101315403
sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate
CID 101315610
2-(2,5-dioctylphenoxy)propane-2-sulfonic acid
CID 101315707
3-[2,5-di(nonyl)phenoxy]butane-2-sulfonic acid
CID 101315927
2-(2,5-dipentylphenoxy)butane-1-sulfonic acid
CID 101315275
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

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diheptylphenoxy)butane-1-sulfonic acid?
The IUPAC name of 4-(2,5-diheptylphenoxy)butane-1-sulfonic acid (CID 101315563) is 4-(2,5-diheptylphenoxy)butane-1-sulfonic acid.
What is the SMILES notation for 4-(2,5-diheptylphenoxy)butane-1-sulfonic acid?
The canonical SMILES for 4-(2,5-diheptylphenoxy)butane-1-sulfonic acid is CCCCCCCc1ccc(CCCCCCC)c(OCCCCS(=O)(=O)O)c1.
What is the InChIKey of 4-(2,5-diheptylphenoxy)butane-1-sulfonic acid?
The InChIKey is ZBTFYVVRODBGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4S/c1-3-5-7-9-11-15-22-17-18-23(16-12-10-8-6-4-2)24(21-22)28-19-13-14-20-29(25,26)27/h17-18,21H,3-16,19-20H2,1-2H3,(H,25,26,27).
What are the key properties of 4-(2,5-diheptylphenoxy)butane-1-sulfonic acid?
4-(2,5-diheptylphenoxy)butane-1-sulfonic acid has a molecular weight of 426.66 g/mol, XLogP of 6.76, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-diheptylphenoxy)butane-1-sulfonic acid is sourced from PubChem (CID 101315563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).