2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid

C27H48O4S — CID 101315826

IUPAC2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid
SMILESCCCCCCCCCc1cccc(CCCCCCCCC)c1OC(C)CS(=O)(=O)O
InChIInChI=1S/C27H48O4S/c1-4-6-8-10-12-14-16-19-25-21-18-22-26(20-17-15-13-11-9-7-5-2)27(25)31-24(3)23-32(28,29)30/h18,21-22,24H,4-17,19-20,23H2,1-3H3,(H,28,29,30)
InChIKeyGIBABFDYYIYKQJ-UHFFFAOYSA-N
MW468.74 g/mol
LogP7.93
Rot. Bonds20

About 2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid

2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid (PubChem CID 101315826) has the molecular formula C27H48O4S and a molecular weight of 468.74 g/mol. Its IUPAC name is 2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid
PubChem CID101315826
Molecular FormulaC27H48O4S
Molecular Weight468.74 g/mol
Exact Mass468.33
IUPAC Name2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid
SMILESCCCCCCCCCc1cccc(CCCCCCCCC)c1OC(C)CS(=O)(=O)O
InChIInChI=1S/C27H48O4S/c1-4-6-8-10-12-14-16-19-25-21-18-22-26(20-17-15-13-11-9-7-5-2)27(25)31-24(3)23-32(28,29)30/h18,21-22,24H,4-17,19-20,23H2,1-3H3,(H,28,29,30)
InChIKeyGIBABFDYYIYKQJ-UHFFFAOYSA-N
XLogP7.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.74
LogP ≤ 57.93
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-diheptylphenoxy)propane-1-sulfonic acid
CID 101315517
2-(2,6-dioctylphenoxy)butane-1-sulfonic acid
CID 101315745
3-(2,6-dioctylphenoxy)propane-1-sulfonic acid
CID 101315661
1-octadecylnaphthalene;sulfuric acid
CID 172709808
1-nonylnaphthalene;sulfuric acid
CID 154996092
1-nonylnaphthalene;sulfuric acid
CID 172712573
3-(2,3-diheptylphenoxy)butane-2-sulfonic acid
CID 101315619
3-(2,3-diheptylphenoxy)butane-1-sulfonic acid
CID 101315571
2-(3,5-dihexylphenoxy)propane-1-sulfonic acid
CID 101315365
1-pentylnaphthalene;sulfuric acid
CID 172842201
sodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate
CID 101315600
sodium;hydride;1-nonylnaphthalene;sulfuric acid
CID 173181900

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid (CID 101315826) is 2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid is CCCCCCCCCc1cccc(CCCCCCCCC)c1OC(C)CS(=O)(=O)O.
What is the InChIKey of 2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid?
The InChIKey is GIBABFDYYIYKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O4S/c1-4-6-8-10-12-14-16-19-25-21-18-22-26(20-17-15-13-11-9-7-5-2)27(25)31-24(3)23-32(28,29)30/h18,21-22,24H,4-17,19-20,23H2,1-3H3,(H,28,29,30).
What are the key properties of 2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid?
2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid has a molecular weight of 468.74 g/mol, XLogP of 7.93, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 101315826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).