potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate

C26H37KO5S — CID 101297181

IUPACpotassium 2-(3-sulfophenoxy)-4-tetradecylphenolate
SMILESCCCCCCCCCCCCCCc1ccc([O-])c(Oc2cccc(S(=O)(=O)O)c2)c1.[K+]
InChIInChI=1S/C26H38O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22-18-19-25(27)26(20-22)31-23-16-14-17-24(21-23)32(28,29)30;/h14,16-21,27H,2-13,15H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyNSBWHNTZIHVVGY-UHFFFAOYSA-M
MW500.74 g/mol
LogP4.05
Rot. Bonds16

About potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate

potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate (PubChem CID 101297181) has the molecular formula C26H37KO5S and a molecular weight of 500.74 g/mol. Its IUPAC name is potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate.

Molecular Properties

Compound Namepotassium 2-(3-sulfophenoxy)-4-tetradecylphenolate
PubChem CID101297181
Molecular FormulaC26H37KO5S
Molecular Weight500.74 g/mol
Exact Mass500.20
IUPAC Namepotassium 2-(3-sulfophenoxy)-4-tetradecylphenolate
SMILESCCCCCCCCCCCCCCc1ccc([O-])c(Oc2cccc(S(=O)(=O)O)c2)c1.[K+]
InChIInChI=1S/C26H38O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22-18-19-25(27)26(20-22)31-23-16-14-17-24(21-23)32(28,29)30;/h14,16-21,27H,2-13,15H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyNSBWHNTZIHVVGY-UHFFFAOYSA-M
XLogP4.05
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.74
LogP ≤ 54.05
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-sulfophenoxy)-4-tetradecylphenolate 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

sodium 4-decyl-2-(3-sulfophenoxy)phenolate
CID 101295115
sodium 4-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296523
calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate
CID 101296821
potassium 2-(3-dodecylphenoxy)-5-sulfophenolate
CID 101296206
potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296684
potassium 3-(3-sulfophenoxy)-2-tetradecylphenolate
CID 101297183
3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid
CID 101295590
sodium 2-(3-nonylphenoxy)-5-sulfophenolate
CID 101294298
sodium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296529
calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate
CID 101295855
4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291420
3-hydroxy-4-(3-undecylphenoxy)benzenesulfonic acid
CID 101295572

Frequently Asked Questions

What is the IUPAC name of potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate?
The IUPAC name of potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate (CID 101297181) is potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate.
What is the SMILES notation for potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate?
The canonical SMILES for potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate is CCCCCCCCCCCCCCc1ccc([O-])c(Oc2cccc(S(=O)(=O)O)c2)c1.[K+].
What is the InChIKey of potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate?
The InChIKey is NSBWHNTZIHVVGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H38O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22-18-19-25(27)26(20-22)31-23-16-14-17-24(21-23)32(28,29)30;/h14,16-21,27H,2-13,15H2,1H3,(H,28,29,30);/q;+1/p-1.
What are the key properties of potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate?
potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate has a molecular weight of 500.74 g/mol, XLogP of 4.05, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate is sourced from PubChem (CID 101297181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).