1-(2,4-diheptylphenoxy)propane-1-sulfonic acid

C23H40O4S — CID 101315525

IUPAC1-(2,4-diheptylphenoxy)propane-1-sulfonic acid
SMILESCCCCCCCc1ccc(OC(CC)S(=O)(=O)O)c(CCCCCCC)c1
InChIInChI=1S/C23H40O4S/c1-4-7-9-11-13-15-20-17-18-22(27-23(6-3)28(24,25)26)21(19-20)16-14-12-10-8-5-2/h17-19,23H,4-16H2,1-3H3,(H,24,25,26)
InChIKeyJEENPSOZVJZRMS-UHFFFAOYSA-N
MW412.64 g/mol
LogP6.72
Rot. Bonds16

About 1-(2,4-diheptylphenoxy)propane-1-sulfonic acid

1-(2,4-diheptylphenoxy)propane-1-sulfonic acid (PubChem CID 101315525) has the molecular formula C23H40O4S and a molecular weight of 412.64 g/mol. Its IUPAC name is 1-(2,4-diheptylphenoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-(2,4-diheptylphenoxy)propane-1-sulfonic acid
PubChem CID101315525
Molecular FormulaC23H40O4S
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Name1-(2,4-diheptylphenoxy)propane-1-sulfonic acid
SMILESCCCCCCCc1ccc(OC(CC)S(=O)(=O)O)c(CCCCCCC)c1
InChIInChI=1S/C23H40O4S/c1-4-7-9-11-13-15-20-17-18-22(27-23(6-3)28(24,25)26)21(19-20)16-14-12-10-8-5-2/h17-19,23H,4-16H2,1-3H3,(H,24,25,26)
InChIKeyJEENPSOZVJZRMS-UHFFFAOYSA-N
XLogP6.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 56.72
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-dihexylphenoxy)butane-1-sulfonic acid
CID 101315441
sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate
CID 101315526
3-[2,5-di(nonyl)phenoxy]butane-2-sulfonic acid
CID 101315927
4-(2,4-dioctylphenoxy)butane-2-sulfonic acid
CID 101315765
sodium 2-(2,4-dipentylphenoxy)butane-1-sulfonate
CID 101315272
1-(3,4-dipentylphenoxy)propane-1-sulfonic acid
CID 101315219
4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
CID 101315717
2-(2,5-dipentylphenoxy)butane-1-sulfonic acid
CID 101315275
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
4-(2,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315249
2-(2,4-dipentylphenoxy)butane-2-sulfonic acid
CID 101315321
3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid
CID 101315880

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-diheptylphenoxy)propane-1-sulfonic acid?
The IUPAC name of 1-(2,4-diheptylphenoxy)propane-1-sulfonic acid (CID 101315525) is 1-(2,4-diheptylphenoxy)propane-1-sulfonic acid.
What is the SMILES notation for 1-(2,4-diheptylphenoxy)propane-1-sulfonic acid?
The canonical SMILES for 1-(2,4-diheptylphenoxy)propane-1-sulfonic acid is CCCCCCCc1ccc(OC(CC)S(=O)(=O)O)c(CCCCCCC)c1.
What is the InChIKey of 1-(2,4-diheptylphenoxy)propane-1-sulfonic acid?
The InChIKey is JEENPSOZVJZRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4S/c1-4-7-9-11-13-15-20-17-18-22(27-23(6-3)28(24,25)26)21(19-20)16-14-12-10-8-5-2/h17-19,23H,4-16H2,1-3H3,(H,24,25,26).
What are the key properties of 1-(2,4-diheptylphenoxy)propane-1-sulfonic acid?
1-(2,4-diheptylphenoxy)propane-1-sulfonic acid has a molecular weight of 412.64 g/mol, XLogP of 6.72, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-diheptylphenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 101315525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).