potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate

C26H37KO5S — CID 101297124

IUPACpotassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate
SMILESCCCCCCCCCCCCCCc1ccc(Oc2ccccc2[O-])cc1S(=O)(=O)O.[K+]
InChIInChI=1S/C26H38O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-19-20-23(21-26(22)32(28,29)30)31-25-18-15-14-17-24(25)27;/h14-15,17-21,27H,2-13,16H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyWAJNUDYBJYGWFS-UHFFFAOYSA-M
MW500.74 g/mol
LogP4.05
Rot. Bonds16

About potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate

potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate (PubChem CID 101297124) has the molecular formula C26H37KO5S and a molecular weight of 500.74 g/mol. Its IUPAC name is potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate.

Molecular Properties

Compound Namepotassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate
PubChem CID101297124
Molecular FormulaC26H37KO5S
Molecular Weight500.74 g/mol
Exact Mass500.20
IUPAC Namepotassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate
SMILESCCCCCCCCCCCCCCc1ccc(Oc2ccccc2[O-])cc1S(=O)(=O)O.[K+]
InChIInChI=1S/C26H38O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-19-20-23(21-26(22)32(28,29)30)31-25-18-15-14-17-24(25)27;/h14-15,17-21,27H,2-13,16H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyWAJNUDYBJYGWFS-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-sulfo-4-tetradecylphenoxy)phenolate 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

calcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate
CID 101294533
sodium 2-(3-heptyl-4-sulfophenoxy)phenolate
CID 101291793
sodium 2-(4-sulfo-3-undecylphenoxy)phenolate
CID 101295515
2-heptyl-5-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291770
sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate
CID 101296509
sodium 2-hexyl-5-(2-sulfophenoxy)phenolate
CID 101291519
sodium 2-heptyl-4-(2-sulfophenoxy)phenolate
CID 101291911
potassium 4-nonyl-2-phenoxy-5-sulfophenolate
CID 101294397
potassium 5-heptyl-2-phenoxy-4-sulfophenolate
CID 101291934
potassium 2-(2-octyl-6-sulfophenoxy)phenolate
CID 101293897
potassium 2-(5-heptyl-2-sulfophenoxy)phenolate
CID 101291953
2-(3-hydroxy-4-tetradecylphenoxy)benzenesulfonic acid
CID 101297030

Frequently Asked Questions

What is the IUPAC name of potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate?
The IUPAC name of potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate (CID 101297124) is potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate.
What is the SMILES notation for potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate?
The canonical SMILES for potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate is CCCCCCCCCCCCCCc1ccc(Oc2ccccc2[O-])cc1S(=O)(=O)O.[K+].
What is the InChIKey of potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate?
The InChIKey is WAJNUDYBJYGWFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H38O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-19-20-23(21-26(22)32(28,29)30)31-25-18-15-14-17-24(25)27;/h14-15,17-21,27H,2-13,16H2,1H3,(H,28,29,30);/q;+1/p-1.
What are the key properties of potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate?
potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate 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-sulfo-4-tetradecylphenoxy)phenolate is sourced from PubChem (CID 101297124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).