potassium 2-(3-dodecylphenoxy)-5-sulfophenolate

C24H33KO5S — CID 101296206

IUPACpotassium 2-(3-dodecylphenoxy)-5-sulfophenolate
SMILESCCCCCCCCCCCCc1cccc(Oc2ccc(S(=O)(=O)O)cc2[O-])c1.[K+]
InChIInChI=1S/C24H34O5S.K/c1-2-3-4-5-6-7-8-9-10-11-13-20-14-12-15-21(18-20)29-24-17-16-22(19-23(24)25)30(26,27)28;/h12,14-19,25H,2-11,13H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyPQMBVMWUMCVWQR-UHFFFAOYSA-M
MW472.69 g/mol
LogP3.27
Rot. Bonds14

About potassium 2-(3-dodecylphenoxy)-5-sulfophenolate

potassium 2-(3-dodecylphenoxy)-5-sulfophenolate (PubChem CID 101296206) has the molecular formula C24H33KO5S and a molecular weight of 472.69 g/mol. Its IUPAC name is potassium 2-(3-dodecylphenoxy)-5-sulfophenolate.

Molecular Properties

Compound Namepotassium 2-(3-dodecylphenoxy)-5-sulfophenolate
PubChem CID101296206
Molecular FormulaC24H33KO5S
Molecular Weight472.69 g/mol
Exact Mass472.17
IUPAC Namepotassium 2-(3-dodecylphenoxy)-5-sulfophenolate
SMILESCCCCCCCCCCCCc1cccc(Oc2ccc(S(=O)(=O)O)cc2[O-])c1.[K+]
InChIInChI=1S/C24H34O5S.K/c1-2-3-4-5-6-7-8-9-10-11-13-20-14-12-15-21(18-20)29-24-17-16-22(19-23(24)25)30(26,27)28;/h12,14-19,25H,2-11,13H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyPQMBVMWUMCVWQR-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 2-(3-dodecylphenoxy)-5-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 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296684
sodium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296529
sodium 2-(3-nonylphenoxy)-5-sulfophenolate
CID 101294298
sodium 4-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296523
4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291420
3-hydroxy-4-(3-undecylphenoxy)benzenesulfonic acid
CID 101295572
potassium 5-sulfo-2-(4-tridecylphenoxy)phenolate
CID 101296685
potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate
CID 101297181
potassium 3-(3-dodecylphenoxy)-2-sulfophenolate
CID 101296182
sodium 4-decyl-2-(3-sulfophenoxy)phenolate
CID 101295115
sodium 2-(4-sulfophenoxy)-5-tridecylphenolate
CID 101296549
calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate
CID 101295855

Frequently Asked Questions

What is the IUPAC name of potassium 2-(3-dodecylphenoxy)-5-sulfophenolate?
The IUPAC name of potassium 2-(3-dodecylphenoxy)-5-sulfophenolate (CID 101296206) is potassium 2-(3-dodecylphenoxy)-5-sulfophenolate.
What is the SMILES notation for potassium 2-(3-dodecylphenoxy)-5-sulfophenolate?
The canonical SMILES for potassium 2-(3-dodecylphenoxy)-5-sulfophenolate is CCCCCCCCCCCCc1cccc(Oc2ccc(S(=O)(=O)O)cc2[O-])c1.[K+].
What is the InChIKey of potassium 2-(3-dodecylphenoxy)-5-sulfophenolate?
The InChIKey is PQMBVMWUMCVWQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34O5S.K/c1-2-3-4-5-6-7-8-9-10-11-13-20-14-12-15-21(18-20)29-24-17-16-22(19-23(24)25)30(26,27)28;/h12,14-19,25H,2-11,13H2,1H3,(H,26,27,28);/q;+1/p-1.
What are the key properties of potassium 2-(3-dodecylphenoxy)-5-sulfophenolate?
potassium 2-(3-dodecylphenoxy)-5-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 2-(3-dodecylphenoxy)-5-sulfophenolate is sourced from PubChem (CID 101296206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).