potassium 5-sulfo-2-(4-tridecylphenoxy)phenolate

C25H35KO5S — CID 101296685

IUPACpotassium 5-sulfo-2-(4-tridecylphenoxy)phenolate
SMILESCCCCCCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2[O-])cc1.[K+]
InChIInChI=1S/C25H36O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-14-16-22(17-15-21)30-25-19-18-23(20-24(25)26)31(27,28)29;/h14-20,26H,2-13H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKeyJHMFZDKTDGHEBI-UHFFFAOYSA-M
MW486.72 g/mol
LogP3.66
Rot. Bonds15

About potassium 5-sulfo-2-(4-tridecylphenoxy)phenolate

potassium 5-sulfo-2-(4-tridecylphenoxy)phenolate (PubChem CID 101296685) has the molecular formula C25H35KO5S and a molecular weight of 486.72 g/mol. Its IUPAC name is potassium 5-sulfo-2-(4-tridecylphenoxy)phenolate.

Molecular Properties

Compound Namepotassium 5-sulfo-2-(4-tridecylphenoxy)phenolate
PubChem CID101296685
Molecular FormulaC25H35KO5S
Molecular Weight486.72 g/mol
Exact Mass486.18
IUPAC Namepotassium 5-sulfo-2-(4-tridecylphenoxy)phenolate
SMILESCCCCCCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2[O-])cc1.[K+]
InChIInChI=1S/C25H36O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-14-16-22(17-15-21)30-25-19-18-23(20-24(25)26)31(27,28)29;/h14-20,26H,2-13H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKeyJHMFZDKTDGHEBI-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'}

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Related Compounds

sodium 2-(4-sulfophenoxy)-5-tridecylphenolate
CID 101296549
4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291422
potassium 2-(3-dodecylphenoxy)-5-sulfophenolate
CID 101296206
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
potassium 4-(2-octyl-4-sulfophenoxy)phenolate
CID 101293914
potassium 4-(4-sulfo-2-tridecylphenoxy)phenolate
CID 101296655
sodium 4-(4-heptylphenoxy)-3-sulfophenolate
CID 101291809
potassium 2-(2-heptylphenoxy)-5-sulfophenolate
CID 101292001
potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate
CID 101297181
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-(4-tridecylphenoxy)phenolate?
The IUPAC name of potassium 5-sulfo-2-(4-tridecylphenoxy)phenolate (CID 101296685) is potassium 5-sulfo-2-(4-tridecylphenoxy)phenolate.
What is the SMILES notation for potassium 5-sulfo-2-(4-tridecylphenoxy)phenolate?
The canonical SMILES for potassium 5-sulfo-2-(4-tridecylphenoxy)phenolate is CCCCCCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2[O-])cc1.[K+].
What is the InChIKey of potassium 5-sulfo-2-(4-tridecylphenoxy)phenolate?
The InChIKey is JHMFZDKTDGHEBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H36O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-14-16-22(17-15-21)30-25-19-18-23(20-24(25)26)31(27,28)29;/h14-20,26H,2-13H2,1H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of potassium 5-sulfo-2-(4-tridecylphenoxy)phenolate?
potassium 5-sulfo-2-(4-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-(4-tridecylphenoxy)phenolate is sourced from PubChem (CID 101296685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).