3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid

C28H50O4S — CID 101315880

IUPAC3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid
SMILESCCCCCCCCCc1ccc(CCCCCCCCC)c(OC(C)CCS(=O)(=O)O)c1
InChIInChI=1S/C28H50O4S/c1-4-6-8-10-12-14-16-18-26-20-21-27(19-17-15-13-11-9-7-5-2)28(24-26)32-25(3)22-23-33(29,30)31/h20-21,24-25H,4-19,22-23H2,1-3H3,(H,29,30,31)
InChIKeyIDXMRMWRIHSVMP-UHFFFAOYSA-N
MW482.77 g/mol
LogP8.32
Rot. Bonds21

About 3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid

3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid (PubChem CID 101315880) has the molecular formula C28H50O4S and a molecular weight of 482.77 g/mol. Its IUPAC name is 3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid
PubChem CID101315880
Molecular FormulaC28H50O4S
Molecular Weight482.77 g/mol
Exact Mass482.34
IUPAC Name3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid
SMILESCCCCCCCCCc1ccc(CCCCCCCCC)c(OC(C)CCS(=O)(=O)O)c1
InChIInChI=1S/C28H50O4S/c1-4-6-8-10-12-14-16-18-26-20-21-27(19-17-15-13-11-9-7-5-2)28(24-26)32-25(3)22-23-33(29,30)31/h20-21,24-25H,4-19,22-23H2,1-3H3,(H,29,30,31)
InChIKeyIDXMRMWRIHSVMP-UHFFFAOYSA-N
XLogP8.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.77
LogP ≤ 58.32
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-[2,5-di(nonyl)phenoxy]butane-2-sulfonic acid
CID 101315927
2-(2,5-dipentylphenoxy)butane-1-sulfonic acid
CID 101315275
4-(2,5-diheptylphenoxy)butane-1-sulfonic acid
CID 101315563
3-(2,3-diheptylphenoxy)butane-1-sulfonic acid
CID 101315571
1-(2,4-dihexylphenoxy)butane-1-sulfonic acid
CID 101315441
sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate
CID 101315926
sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate
CID 101315526
2-(2,5-dioctylphenoxy)propane-2-sulfonic acid
CID 101315707
sodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate
CID 101315430
4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
CID 101315717
1-(2,4-diheptylphenoxy)propane-1-sulfonic acid
CID 101315525
sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate
CID 101315610

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid?
The IUPAC name of 3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid (CID 101315880) is 3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid.
What is the SMILES notation for 3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid?
The canonical SMILES for 3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid is CCCCCCCCCc1ccc(CCCCCCCCC)c(OC(C)CCS(=O)(=O)O)c1.
What is the InChIKey of 3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid?
The InChIKey is IDXMRMWRIHSVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O4S/c1-4-6-8-10-12-14-16-18-26-20-21-27(19-17-15-13-11-9-7-5-2)28(24-26)32-25(3)22-23-33(29,30)31/h20-21,24-25H,4-19,22-23H2,1-3H3,(H,29,30,31).
What are the key properties of 3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid?
3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid has a molecular weight of 482.77 g/mol, XLogP of 8.32, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid is sourced from PubChem (CID 101315880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).