potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate

C25H35KO5S — CID 101296684

IUPACpotassium 5-sulfo-2-(3-tridecylphenoxy)phenolate
SMILESCCCCCCCCCCCCCc1cccc(Oc2ccc(S(=O)(=O)O)cc2[O-])c1.[K+]
InChIInChI=1S/C25H36O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-15-13-16-22(19-21)30-25-18-17-23(20-24(25)26)31(27,28)29;/h13,15-20,26H,2-12,14H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKeyWWOTVPQMDQOWSA-UHFFFAOYSA-M
MW486.72 g/mol
LogP3.66
Rot. Bonds15

About potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate

potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate (PubChem CID 101296684) has the molecular formula C25H35KO5S and a molecular weight of 486.72 g/mol. Its IUPAC name is potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate.

Molecular Properties

Compound Namepotassium 5-sulfo-2-(3-tridecylphenoxy)phenolate
PubChem CID101296684
Molecular FormulaC25H35KO5S
Molecular Weight486.72 g/mol
Exact Mass486.18
IUPAC Namepotassium 5-sulfo-2-(3-tridecylphenoxy)phenolate
SMILESCCCCCCCCCCCCCc1cccc(Oc2ccc(S(=O)(=O)O)cc2[O-])c1.[K+]
InChIInChI=1S/C25H36O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-15-13-16-22(19-21)30-25-18-17-23(20-24(25)26)31(27,28)29;/h13,15-20,26H,2-12,14H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKeyWWOTVPQMDQOWSA-UHFFFAOYSA-M
XLogP3.66
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.72
LogP ≤ 53.66
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 5-sulfo-2-(3-tridecylphenoxy)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

potassium 2-(3-dodecylphenoxy)-5-sulfophenolate
CID 101296206
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
3-hydroxy-4-(3-undecylphenoxy)benzenesulfonic acid
CID 101295572
4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291420
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 5-sulfo-2-(3-tridecylphenoxy)phenolate?
The IUPAC name of potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate (CID 101296684) is potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate.
What is the SMILES notation for potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate?
The canonical SMILES for potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate is CCCCCCCCCCCCCc1cccc(Oc2ccc(S(=O)(=O)O)cc2[O-])c1.[K+].
What is the InChIKey of potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate?
The InChIKey is WWOTVPQMDQOWSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H36O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-15-13-16-22(19-21)30-25-18-17-23(20-24(25)26)31(27,28)29;/h13,15-20,26H,2-12,14H2,1H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate?
potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate has a molecular weight of 486.72 g/mol, XLogP of 3.66, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate is sourced from PubChem (CID 101296684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).