2-(2,4-dipentylphenoxy)butane-2-sulfonic acid

C20H34O4S — CID 101315321

IUPAC2-(2,4-dipentylphenoxy)butane-2-sulfonic acid
SMILESCCCCCc1ccc(OC(C)(CC)S(=O)(=O)O)c(CCCCC)c1
InChIInChI=1S/C20H34O4S/c1-5-8-10-12-17-14-15-19(18(16-17)13-11-9-6-2)24-20(4,7-3)25(21,22)23/h14-16H,5-13H2,1-4H3,(H,21,22,23)
InChIKeyOJKIFGMZWCPZBK-UHFFFAOYSA-N
MW370.56 g/mol
LogP5.54
Rot. Bonds12

About 2-(2,4-dipentylphenoxy)butane-2-sulfonic acid

2-(2,4-dipentylphenoxy)butane-2-sulfonic acid (PubChem CID 101315321) has the molecular formula C20H34O4S and a molecular weight of 370.56 g/mol. Its IUPAC name is 2-(2,4-dipentylphenoxy)butane-2-sulfonic acid.

Molecular Properties

Compound Name2-(2,4-dipentylphenoxy)butane-2-sulfonic acid
PubChem CID101315321
Molecular FormulaC20H34O4S
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Name2-(2,4-dipentylphenoxy)butane-2-sulfonic acid
SMILESCCCCCc1ccc(OC(C)(CC)S(=O)(=O)O)c(CCCCC)c1
InChIInChI=1S/C20H34O4S/c1-5-8-10-12-17-14-15-19(18(16-17)13-11-9-6-2)24-20(4,7-3)25(21,22)23/h14-16H,5-13H2,1-4H3,(H,21,22,23)
InChIKeyOJKIFGMZWCPZBK-UHFFFAOYSA-N
XLogP5.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 55.54
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-(2,5-dioctylphenoxy)propane-2-sulfonic acid
CID 101315707
4-(2,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315249
1-(2,4-diheptylphenoxy)propane-1-sulfonic acid
CID 101315525
4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
CID 101315717
1-(2,4-dihexylphenoxy)butane-1-sulfonic acid
CID 101315441
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate
CID 101315500
4-(2,4-dioctylphenoxy)butane-2-sulfonic acid
CID 101315765
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 14572973
(2,4-didecylphenoxy)boronic acid
CID 157267410
5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dipentylphenoxy)butane-2-sulfonic acid?
The IUPAC name of 2-(2,4-dipentylphenoxy)butane-2-sulfonic acid (CID 101315321) is 2-(2,4-dipentylphenoxy)butane-2-sulfonic acid.
What is the SMILES notation for 2-(2,4-dipentylphenoxy)butane-2-sulfonic acid?
The canonical SMILES for 2-(2,4-dipentylphenoxy)butane-2-sulfonic acid is CCCCCc1ccc(OC(C)(CC)S(=O)(=O)O)c(CCCCC)c1.
What is the InChIKey of 2-(2,4-dipentylphenoxy)butane-2-sulfonic acid?
The InChIKey is OJKIFGMZWCPZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4S/c1-5-8-10-12-17-14-15-19(18(16-17)13-11-9-6-2)24-20(4,7-3)25(21,22)23/h14-16H,5-13H2,1-4H3,(H,21,22,23).
What are the key properties of 2-(2,4-dipentylphenoxy)butane-2-sulfonic acid?
2-(2,4-dipentylphenoxy)butane-2-sulfonic acid has a molecular weight of 370.56 g/mol, XLogP of 5.54, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dipentylphenoxy)butane-2-sulfonic acid is sourced from PubChem (CID 101315321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).