2-(3,5-dihexylphenoxy)propane-1-sulfonic acid

C21H36O4S — CID 101315365

IUPAC2-(3,5-dihexylphenoxy)propane-1-sulfonic acid
SMILESCCCCCCc1cc(CCCCCC)cc(OC(C)CS(=O)(=O)O)c1
InChIInChI=1S/C21H36O4S/c1-4-6-8-10-12-19-14-20(13-11-9-7-5-2)16-21(15-19)25-18(3)17-26(22,23)24/h14-16,18H,4-13,17H2,1-3H3,(H,22,23,24)
InChIKeyFIGXVAUFDPYGIM-UHFFFAOYSA-N
MW384.58 g/mol
LogP5.59
Rot. Bonds14

About 2-(3,5-dihexylphenoxy)propane-1-sulfonic acid

2-(3,5-dihexylphenoxy)propane-1-sulfonic acid (PubChem CID 101315365) has the molecular formula C21H36O4S and a molecular weight of 384.58 g/mol. Its IUPAC name is 2-(3,5-dihexylphenoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(3,5-dihexylphenoxy)propane-1-sulfonic acid
PubChem CID101315365
Molecular FormulaC21H36O4S
Molecular Weight384.58 g/mol
Exact Mass384.23
IUPAC Name2-(3,5-dihexylphenoxy)propane-1-sulfonic acid
SMILESCCCCCCc1cc(CCCCCC)cc(OC(C)CS(=O)(=O)O)c1
InChIInChI=1S/C21H36O4S/c1-4-6-8-10-12-19-14-20(13-11-9-7-5-2)16-21(15-19)25-18(3)17-26(22,23)24/h14-16,18H,4-13,17H2,1-3H3,(H,22,23,24)
InChIKeyFIGXVAUFDPYGIM-UHFFFAOYSA-N
XLogP5.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.58
LogP ≤ 55.59
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

4-(3,5-dihexylphenoxy)butane-1-sulfonic acid
CID 101315413
2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid
CID 101315826
sodium 3-(3,5-dipentylphenoxy)butane-2-sulfonate
CID 101315316
2-(2,6-diheptylphenoxy)propane-1-sulfonic acid
CID 101315517
2-(3,5-dihexylphenoxy)propane-2-sulfonic acid
CID 101315401
1,3-di(nonyl)-5-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318658
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid
CID 101315880
3-[2,5-di(nonyl)phenoxy]butane-2-sulfonic acid
CID 101315927
[3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate
CID 162986741
sodium 2-(3,5-diheptylphenoxy)propane-2-sulfonate
CID 101315556
[3-[(13S)-13-methylpentadecyl]-5-sulfooxyphenyl] hydrogen sulfate
CID 163129894

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihexylphenoxy)propane-1-sulfonic acid?
The IUPAC name of 2-(3,5-dihexylphenoxy)propane-1-sulfonic acid (CID 101315365) is 2-(3,5-dihexylphenoxy)propane-1-sulfonic acid.
What is the SMILES notation for 2-(3,5-dihexylphenoxy)propane-1-sulfonic acid?
The canonical SMILES for 2-(3,5-dihexylphenoxy)propane-1-sulfonic acid is CCCCCCc1cc(CCCCCC)cc(OC(C)CS(=O)(=O)O)c1.
What is the InChIKey of 2-(3,5-dihexylphenoxy)propane-1-sulfonic acid?
The InChIKey is FIGXVAUFDPYGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4S/c1-4-6-8-10-12-19-14-20(13-11-9-7-5-2)16-21(15-19)25-18(3)17-26(22,23)24/h14-16,18H,4-13,17H2,1-3H3,(H,22,23,24).
What are the key properties of 2-(3,5-dihexylphenoxy)propane-1-sulfonic acid?
2-(3,5-dihexylphenoxy)propane-1-sulfonic acid has a molecular weight of 384.58 g/mol, XLogP of 5.59, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihexylphenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 101315365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).