2-(2,6-dioctylphenoxy)butane-1-sulfonic acid

C26H46O4S — CID 101315745

IUPAC2-(2,6-dioctylphenoxy)butane-1-sulfonic acid
SMILESCCCCCCCCc1cccc(CCCCCCCC)c1OC(CC)CS(=O)(=O)O
InChIInChI=1S/C26H46O4S/c1-4-7-9-11-13-15-18-23-20-17-21-24(19-16-14-12-10-8-5-2)26(23)30-25(6-3)22-31(27,28)29/h17,20-21,25H,4-16,18-19,22H2,1-3H3,(H,27,28,29)
InChIKeyPHDBVFYWBDRMSX-UHFFFAOYSA-N
MW454.72 g/mol
LogP7.54
Rot. Bonds19

About 2-(2,6-dioctylphenoxy)butane-1-sulfonic acid

2-(2,6-dioctylphenoxy)butane-1-sulfonic acid (PubChem CID 101315745) has the molecular formula C26H46O4S and a molecular weight of 454.72 g/mol. Its IUPAC name is 2-(2,6-dioctylphenoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2,6-dioctylphenoxy)butane-1-sulfonic acid
PubChem CID101315745
Molecular FormulaC26H46O4S
Molecular Weight454.72 g/mol
Exact Mass454.31
IUPAC Name2-(2,6-dioctylphenoxy)butane-1-sulfonic acid
SMILESCCCCCCCCc1cccc(CCCCCCCC)c1OC(CC)CS(=O)(=O)O
InChIInChI=1S/C26H46O4S/c1-4-7-9-11-13-15-18-23-20-17-21-24(19-16-14-12-10-8-5-2)26(23)30-25(6-3)22-31(27,28)29/h17,20-21,25H,4-16,18-19,22H2,1-3H3,(H,27,28,29)
InChIKeyPHDBVFYWBDRMSX-UHFFFAOYSA-N
XLogP7.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
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

2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid
CID 101315826
2-(2,6-diheptylphenoxy)propane-1-sulfonic acid
CID 101315517
2-(2,5-dipentylphenoxy)butane-1-sulfonic acid
CID 101315275
3-(2,6-dioctylphenoxy)propane-1-sulfonic acid
CID 101315661
1-nonylnaphthalene;sulfuric acid
CID 172712573
1-nonylnaphthalene;sulfuric acid
CID 154996092
1-octadecylnaphthalene;sulfuric acid
CID 172709808
1-pentylnaphthalene;sulfuric acid
CID 172842201
sodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate
CID 101315600
sodium;hydride;1-nonylnaphthalene;sulfuric acid
CID 173181900
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioctylphenoxy)butane-1-sulfonic acid?
The IUPAC name of 2-(2,6-dioctylphenoxy)butane-1-sulfonic acid (CID 101315745) is 2-(2,6-dioctylphenoxy)butane-1-sulfonic acid.
What is the SMILES notation for 2-(2,6-dioctylphenoxy)butane-1-sulfonic acid?
The canonical SMILES for 2-(2,6-dioctylphenoxy)butane-1-sulfonic acid is CCCCCCCCc1cccc(CCCCCCCC)c1OC(CC)CS(=O)(=O)O.
What is the InChIKey of 2-(2,6-dioctylphenoxy)butane-1-sulfonic acid?
The InChIKey is PHDBVFYWBDRMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O4S/c1-4-7-9-11-13-15-18-23-20-17-21-24(19-16-14-12-10-8-5-2)26(23)30-25(6-3)22-31(27,28)29/h17,20-21,25H,4-16,18-19,22H2,1-3H3,(H,27,28,29).
What are the key properties of 2-(2,6-dioctylphenoxy)butane-1-sulfonic acid?
2-(2,6-dioctylphenoxy)butane-1-sulfonic acid has a molecular weight of 454.72 g/mol, XLogP of 7.54, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioctylphenoxy)butane-1-sulfonic acid is sourced from PubChem (CID 101315745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).