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

C21H36O4S — CID 101315401

IUPAC2-(3,5-dihexylphenoxy)propane-2-sulfonic acid
SMILESCCCCCCc1cc(CCCCCC)cc(OC(C)(C)S(=O)(=O)O)c1
InChIInChI=1S/C21H36O4S/c1-5-7-9-11-13-18-15-19(14-12-10-8-6-2)17-20(16-18)25-21(3,4)26(22,23)24/h15-17H,5-14H2,1-4H3,(H,22,23,24)
InChIKeyOKKMAFCNKBEQQX-UHFFFAOYSA-N
MW384.58 g/mol
LogP5.93
Rot. Bonds13

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

2-(3,5-dihexylphenoxy)propane-2-sulfonic acid (PubChem CID 101315401) has the molecular formula C21H36O4S and a molecular weight of 384.58 g/mol. Its IUPAC name is 2-(3,5-dihexylphenoxy)propane-2-sulfonic acid.

Molecular Properties

Compound Name2-(3,5-dihexylphenoxy)propane-2-sulfonic acid
PubChem CID101315401
Molecular FormulaC21H36O4S
Molecular Weight384.58 g/mol
Exact Mass384.23
IUPAC Name2-(3,5-dihexylphenoxy)propane-2-sulfonic acid
SMILESCCCCCCc1cc(CCCCCC)cc(OC(C)(C)S(=O)(=O)O)c1
InChIInChI=1S/C21H36O4S/c1-5-7-9-11-13-18-15-19(14-12-10-8-6-2)17-20(16-18)25-21(3,4)26(22,23)24/h15-17H,5-14H2,1-4H3,(H,22,23,24)
InChIKeyOKKMAFCNKBEQQX-UHFFFAOYSA-N
XLogP5.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.58
LogP ≤ 55.93
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

sodium 2-(3,5-diheptylphenoxy)propane-2-sulfonate
CID 101315556
2-(2,5-dioctylphenoxy)propane-2-sulfonic acid
CID 101315707
4-(3,5-dihexylphenoxy)butane-1-sulfonic acid
CID 101315413
2-(3,5-dihexylphenoxy)propane-1-sulfonic acid
CID 101315365
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid
CID 101295622
[3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate
CID 162986741
4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid
CID 101296102
4-(3-hydroxy-5-octylphenoxy)benzenesulfonic acid
CID 101294049
3,5-dihexylbenzoic acid
CID 141246135
2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid
CID 19033675
3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol
CID 22559423

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihexylphenoxy)propane-2-sulfonic acid?
The IUPAC name of 2-(3,5-dihexylphenoxy)propane-2-sulfonic acid (CID 101315401) is 2-(3,5-dihexylphenoxy)propane-2-sulfonic acid.
What is the SMILES notation for 2-(3,5-dihexylphenoxy)propane-2-sulfonic acid?
The canonical SMILES for 2-(3,5-dihexylphenoxy)propane-2-sulfonic acid is CCCCCCc1cc(CCCCCC)cc(OC(C)(C)S(=O)(=O)O)c1.
What is the InChIKey of 2-(3,5-dihexylphenoxy)propane-2-sulfonic acid?
The InChIKey is OKKMAFCNKBEQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4S/c1-5-7-9-11-13-18-15-19(14-12-10-8-6-2)17-20(16-18)25-21(3,4)26(22,23)24/h15-17H,5-14H2,1-4H3,(H,22,23,24).
What are the key properties of 2-(3,5-dihexylphenoxy)propane-2-sulfonic acid?
2-(3,5-dihexylphenoxy)propane-2-sulfonic acid has a molecular weight of 384.58 g/mol, XLogP of 5.93, 13 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-2-sulfonic acid is sourced from PubChem (CID 101315401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).