potassium 4-sulfo-2-(2-undecylphenoxy)phenolate

C23H31KO5S — CID 101295722

IUPACpotassium 4-sulfo-2-(2-undecylphenoxy)phenolate
SMILESCCCCCCCCCCCc1ccccc1Oc1cc(S(=O)(=O)O)ccc1[O-].[K+]
InChIInChI=1S/C23H32O5S.K/c1-2-3-4-5-6-7-8-9-10-13-19-14-11-12-15-22(19)28-23-18-20(29(25,26)27)16-17-21(23)24;/h11-12,14-18,24H,2-10,13H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyURKHNUUWWQZNGG-UHFFFAOYSA-M
MW458.66 g/mol
LogP2.88
Rot. Bonds13

About potassium 4-sulfo-2-(2-undecylphenoxy)phenolate

potassium 4-sulfo-2-(2-undecylphenoxy)phenolate (PubChem CID 101295722) has the molecular formula C23H31KO5S and a molecular weight of 458.66 g/mol. Its IUPAC name is potassium 4-sulfo-2-(2-undecylphenoxy)phenolate.

Molecular Properties

Compound Namepotassium 4-sulfo-2-(2-undecylphenoxy)phenolate
PubChem CID101295722
Molecular FormulaC23H31KO5S
Molecular Weight458.66 g/mol
Exact Mass458.15
IUPAC Namepotassium 4-sulfo-2-(2-undecylphenoxy)phenolate
SMILESCCCCCCCCCCCc1ccccc1Oc1cc(S(=O)(=O)O)ccc1[O-].[K+]
InChIInChI=1S/C23H32O5S.K/c1-2-3-4-5-6-7-8-9-10-13-19-14-11-12-15-22(19)28-23-18-20(29(25,26)27)16-17-21(23)24;/h11-12,14-18,24H,2-10,13H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyURKHNUUWWQZNGG-UHFFFAOYSA-M
XLogP2.88
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.66
LogP ≤ 52.88
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

potassium 2-(2-heptylphenoxy)-5-sulfophenolate
CID 101292001
calcium;4-hydroxy-3-(2-tetradecylphenoxy)benzenesulfonic acid;4-oxido-3-(2-tetradecylphenoxy)benzenesulfonate
CID 101297280
calcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate
CID 101291480
3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid
CID 101296462
potassium 3-(2-nonylphenoxy)-5-sulfophenolate
CID 101294446
3-heptyl-4-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291788
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
potassium 2-(3-octyl-2-sulfophenoxy)phenolate
CID 101293888
sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate
CID 101296509
sodium 3-(2-octylphenoxy)-4-sulfophenolate
CID 101293840
sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate
CID 5463920
sodium 3-sulfo-4-(2-undecylphenoxy)phenolate
CID 101295527

Frequently Asked Questions

What is the IUPAC name of potassium 4-sulfo-2-(2-undecylphenoxy)phenolate?
The IUPAC name of potassium 4-sulfo-2-(2-undecylphenoxy)phenolate (CID 101295722) is potassium 4-sulfo-2-(2-undecylphenoxy)phenolate.
What is the SMILES notation for potassium 4-sulfo-2-(2-undecylphenoxy)phenolate?
The canonical SMILES for potassium 4-sulfo-2-(2-undecylphenoxy)phenolate is CCCCCCCCCCCc1ccccc1Oc1cc(S(=O)(=O)O)ccc1[O-].[K+].
What is the InChIKey of potassium 4-sulfo-2-(2-undecylphenoxy)phenolate?
The InChIKey is URKHNUUWWQZNGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32O5S.K/c1-2-3-4-5-6-7-8-9-10-13-19-14-11-12-15-22(19)28-23-18-20(29(25,26)27)16-17-21(23)24;/h11-12,14-18,24H,2-10,13H2,1H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of potassium 4-sulfo-2-(2-undecylphenoxy)phenolate?
potassium 4-sulfo-2-(2-undecylphenoxy)phenolate has a molecular weight of 458.66 g/mol, XLogP of 2.88, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-sulfo-2-(2-undecylphenoxy)phenolate is sourced from PubChem (CID 101295722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).