potassium 3-(3-dodecylphenoxy)-2-sulfophenolate

C24H33KO5S — CID 101296182

IUPACpotassium 3-(3-dodecylphenoxy)-2-sulfophenolate
SMILESCCCCCCCCCCCCc1cccc(Oc2cccc([O-])c2S(=O)(=O)O)c1.[K+]
InChIInChI=1S/C24H34O5S.K/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-16-21(19-20)29-23-18-13-17-22(25)24(23)30(26,27)28;/h12-13,15-19,25H,2-11,14H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyFCZZPHBHZIVCGB-UHFFFAOYSA-M
MW472.69 g/mol
LogP3.27
Rot. Bonds14

About potassium 3-(3-dodecylphenoxy)-2-sulfophenolate

potassium 3-(3-dodecylphenoxy)-2-sulfophenolate (PubChem CID 101296182) has the molecular formula C24H33KO5S and a molecular weight of 472.69 g/mol. Its IUPAC name is potassium 3-(3-dodecylphenoxy)-2-sulfophenolate.

Molecular Properties

Compound Namepotassium 3-(3-dodecylphenoxy)-2-sulfophenolate
PubChem CID101296182
Molecular FormulaC24H33KO5S
Molecular Weight472.69 g/mol
Exact Mass472.17
IUPAC Namepotassium 3-(3-dodecylphenoxy)-2-sulfophenolate
SMILESCCCCCCCCCCCCc1cccc(Oc2cccc([O-])c2S(=O)(=O)O)c1.[K+]
InChIInChI=1S/C24H34O5S.K/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-16-21(19-20)29-23-18-13-17-22(25)24(23)30(26,27)28;/h12-13,15-19,25H,2-11,14H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyFCZZPHBHZIVCGB-UHFFFAOYSA-M
XLogP3.27
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.69
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze potassium 3-(3-dodecylphenoxy)-2-sulfophenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium 2-(3-dodecylphenoxy)-5-sulfophenolate
CID 101296206
potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296684
sodium 2-(3-heptylphenoxy)-6-sulfophenolate
CID 101291825
sodium 4-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296523
sodium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296529
potassium 3-(3-hexylphenoxy)-4-sulfophenolate
CID 101291436
sodium 2-(3-nonylphenoxy)-5-sulfophenolate
CID 101294298
potassium 5-octyl-3-phenoxy-2-sulfophenolate
CID 101293714
sodium 3-(3-octylphenoxy)-4-sulfophenolate
CID 101293842
potassium 3-(2-sulfo-3-tetradecylphenoxy)phenolate
CID 101297110
sodium 4-sulfo-3-(3-undecylphenoxy)phenolate
CID 101295535
potassium 3-sulfo-5-(3-undecylphenoxy)phenolate
CID 101295720

Frequently Asked Questions

What is the IUPAC name of potassium 3-(3-dodecylphenoxy)-2-sulfophenolate?
The IUPAC name of potassium 3-(3-dodecylphenoxy)-2-sulfophenolate (CID 101296182) is potassium 3-(3-dodecylphenoxy)-2-sulfophenolate.
What is the SMILES notation for potassium 3-(3-dodecylphenoxy)-2-sulfophenolate?
The canonical SMILES for potassium 3-(3-dodecylphenoxy)-2-sulfophenolate is CCCCCCCCCCCCc1cccc(Oc2cccc([O-])c2S(=O)(=O)O)c1.[K+].
What is the InChIKey of potassium 3-(3-dodecylphenoxy)-2-sulfophenolate?
The InChIKey is FCZZPHBHZIVCGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34O5S.K/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-16-21(19-20)29-23-18-13-17-22(25)24(23)30(26,27)28;/h12-13,15-19,25H,2-11,14H2,1H3,(H,26,27,28);/q;+1/p-1.
What are the key properties of potassium 3-(3-dodecylphenoxy)-2-sulfophenolate?
potassium 3-(3-dodecylphenoxy)-2-sulfophenolate has a molecular weight of 472.69 g/mol, XLogP of 3.27, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(3-dodecylphenoxy)-2-sulfophenolate is sourced from PubChem (CID 101296182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).