3-(2,6-dioctylphenoxy)propane-1-sulfonic acid

C25H44O4S — CID 101315661

IUPAC3-(2,6-dioctylphenoxy)propane-1-sulfonic acid
SMILESCCCCCCCCc1cccc(CCCCCCCC)c1OCCCS(=O)(=O)O
InChIInChI=1S/C25H44O4S/c1-3-5-7-9-11-13-17-23-19-15-20-24(18-14-12-10-8-6-4-2)25(23)29-21-16-22-30(26,27)28/h15,19-20H,3-14,16-18,21-22H2,1-2H3,(H,26,27,28)
InChIKeyXVQVZRWFOHLLLW-UHFFFAOYSA-N
MW440.69 g/mol
LogP7.15
Rot. Bonds19

About 3-(2,6-dioctylphenoxy)propane-1-sulfonic acid

3-(2,6-dioctylphenoxy)propane-1-sulfonic acid (PubChem CID 101315661) has the molecular formula C25H44O4S and a molecular weight of 440.69 g/mol. Its IUPAC name is 3-(2,6-dioctylphenoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,6-dioctylphenoxy)propane-1-sulfonic acid
PubChem CID101315661
Molecular FormulaC25H44O4S
Molecular Weight440.69 g/mol
Exact Mass440.30
IUPAC Name3-(2,6-dioctylphenoxy)propane-1-sulfonic acid
SMILESCCCCCCCCc1cccc(CCCCCCCC)c1OCCCS(=O)(=O)O
InChIInChI=1S/C25H44O4S/c1-3-5-7-9-11-13-17-23-19-15-20-24(18-14-12-10-8-6-4-2)25(23)29-21-16-22-30(26,27)28/h15,19-20H,3-14,16-18,21-22H2,1-2H3,(H,26,27,28)
InChIKeyXVQVZRWFOHLLLW-UHFFFAOYSA-N
XLogP7.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.69
LogP ≤ 57.15
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

3-(2,3-diheptylphenoxy)propane-1-sulfonic acid
CID 101315499
4-(2,3-dihexylphenoxy)butane-1-sulfonic acid
CID 101315403
12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid
CID 20541438
2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid
CID 101315826
2-(2,6-diheptylphenoxy)propane-1-sulfonic acid
CID 101315517
1-octadecylnaphthalene;sulfuric acid
CID 172709808
1-nonylnaphthalene;sulfuric acid
CID 154996092
1-nonylnaphthalene;sulfuric acid
CID 172712573
2-(2,6-dioctylphenoxy)butane-1-sulfonic acid
CID 101315745
1-pentylnaphthalene;sulfuric acid
CID 172842201
sodium;hydride;1-nonylnaphthalene;sulfuric acid
CID 173181900
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dioctylphenoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(2,6-dioctylphenoxy)propane-1-sulfonic acid (CID 101315661) is 3-(2,6-dioctylphenoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2,6-dioctylphenoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(2,6-dioctylphenoxy)propane-1-sulfonic acid is CCCCCCCCc1cccc(CCCCCCCC)c1OCCCS(=O)(=O)O.
What is the InChIKey of 3-(2,6-dioctylphenoxy)propane-1-sulfonic acid?
The InChIKey is XVQVZRWFOHLLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O4S/c1-3-5-7-9-11-13-17-23-19-15-20-24(18-14-12-10-8-6-4-2)25(23)29-21-16-22-30(26,27)28/h15,19-20H,3-14,16-18,21-22H2,1-2H3,(H,26,27,28).
What are the key properties of 3-(2,6-dioctylphenoxy)propane-1-sulfonic acid?
3-(2,6-dioctylphenoxy)propane-1-sulfonic acid has a molecular weight of 440.69 g/mol, XLogP of 7.15, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dioctylphenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 101315661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).