2-(2,5-dipentylphenoxy)butane-1-sulfonic acid

C20H34O4S — CID 101315275

IUPAC2-(2,5-dipentylphenoxy)butane-1-sulfonic acid
SMILESCCCCCc1ccc(CCCCC)c(OC(CC)CS(=O)(=O)O)c1
InChIInChI=1S/C20H34O4S/c1-4-7-9-11-17-13-14-18(12-10-8-5-2)20(15-17)24-19(6-3)16-25(21,22)23/h13-15,19H,4-12,16H2,1-3H3,(H,21,22,23)
InChIKeyLUCMPMKTTMOVMX-UHFFFAOYSA-N
MW370.56 g/mol
LogP5.20
Rot. Bonds13

About 2-(2,5-dipentylphenoxy)butane-1-sulfonic acid

2-(2,5-dipentylphenoxy)butane-1-sulfonic acid (PubChem CID 101315275) has the molecular formula C20H34O4S and a molecular weight of 370.56 g/mol. Its IUPAC name is 2-(2,5-dipentylphenoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2,5-dipentylphenoxy)butane-1-sulfonic acid
PubChem CID101315275
Molecular FormulaC20H34O4S
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Name2-(2,5-dipentylphenoxy)butane-1-sulfonic acid
SMILESCCCCCc1ccc(CCCCC)c(OC(CC)CS(=O)(=O)O)c1
InChIInChI=1S/C20H34O4S/c1-4-7-9-11-17-13-14-18(12-10-8-5-2)20(15-17)24-19(6-3)16-25(21,22)23/h13-15,19H,4-12,16H2,1-3H3,(H,21,22,23)
InChIKeyLUCMPMKTTMOVMX-UHFFFAOYSA-N
XLogP5.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 55.20
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

sodium 2-(2,5-dipentylphenoxy)butane-1-sulfonate
CID 101315274
sodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate
CID 101315430
3-[2,5-di(nonyl)phenoxy]butane-2-sulfonic acid
CID 101315927
3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid
CID 101315880
sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate
CID 101315526
sodium 2-(2,4-dipentylphenoxy)butane-1-sulfonate
CID 101315272
2-(2,5-dioctylphenoxy)propane-2-sulfonic acid
CID 101315707
sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate
CID 101315926
2-(2,6-dioctylphenoxy)butane-1-sulfonic acid
CID 101315745
1-(2,4-diheptylphenoxy)propane-1-sulfonic acid
CID 101315525
4-(2,5-diheptylphenoxy)butane-1-sulfonic acid
CID 101315563
1-(2,4-dihexylphenoxy)butane-1-sulfonic acid
CID 101315441

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dipentylphenoxy)butane-1-sulfonic acid?
The IUPAC name of 2-(2,5-dipentylphenoxy)butane-1-sulfonic acid (CID 101315275) is 2-(2,5-dipentylphenoxy)butane-1-sulfonic acid.
What is the SMILES notation for 2-(2,5-dipentylphenoxy)butane-1-sulfonic acid?
The canonical SMILES for 2-(2,5-dipentylphenoxy)butane-1-sulfonic acid is CCCCCc1ccc(CCCCC)c(OC(CC)CS(=O)(=O)O)c1.
What is the InChIKey of 2-(2,5-dipentylphenoxy)butane-1-sulfonic acid?
The InChIKey is LUCMPMKTTMOVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4S/c1-4-7-9-11-17-13-14-18(12-10-8-5-2)20(15-17)24-19(6-3)16-25(21,22)23/h13-15,19H,4-12,16H2,1-3H3,(H,21,22,23).
What are the key properties of 2-(2,5-dipentylphenoxy)butane-1-sulfonic acid?
2-(2,5-dipentylphenoxy)butane-1-sulfonic acid has a molecular weight of 370.56 g/mol, XLogP of 5.20, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dipentylphenoxy)butane-1-sulfonic acid is sourced from PubChem (CID 101315275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).