potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate

C24H33KO5S — CID 101296238

IUPACpotassium 2-dodecyl-4-(4-sulfophenoxy)phenolate
SMILESCCCCCCCCCCCCc1cc(Oc2ccc(S(=O)(=O)O)cc2)ccc1[O-].[K+]
InChIInChI=1S/C24H34O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-20-19-22(15-18-24(20)25)29-21-13-16-23(17-14-21)30(26,27)28;/h13-19,25H,2-12H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyUAPJETNNEVWLHV-UHFFFAOYSA-M
MW472.69 g/mol
LogP3.27
Rot. Bonds14

About potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate

potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate (PubChem CID 101296238) has the molecular formula C24H33KO5S and a molecular weight of 472.69 g/mol. Its IUPAC name is potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate.

Molecular Properties

Compound Namepotassium 2-dodecyl-4-(4-sulfophenoxy)phenolate
PubChem CID101296238
Molecular FormulaC24H33KO5S
Molecular Weight472.69 g/mol
Exact Mass472.17
IUPAC Namepotassium 2-dodecyl-4-(4-sulfophenoxy)phenolate
SMILESCCCCCCCCCCCCc1cc(Oc2ccc(S(=O)(=O)O)cc2)ccc1[O-].[K+]
InChIInChI=1S/C24H34O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-20-19-22(15-18-24(20)25)29-21-13-16-23(17-14-21)30(26,27)28;/h13-19,25H,2-12H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyUAPJETNNEVWLHV-UHFFFAOYSA-M
XLogP3.27
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.69
LogP ≤ 53.27
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-decyl-4-(4-sulfophenoxy)phenolate
CID 101295280
potassium 2-decyl-5-(4-sulfophenoxy)phenolate
CID 101295268
sodium 5-(4-sulfophenoxy)-2-undecylphenolate
CID 101295615
sodium 2-nonyl-5-(4-sulfophenoxy)phenolate
CID 101294342
sodium 5-(4-sulfophenoxy)-2-tridecylphenolate
CID 101296573
4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid
CID 101291916
azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid
CID 170845308
4-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid
CID 101291892
potassium 4-(2-octyl-5-sulfophenoxy)phenolate
CID 101293911
sodium 4-octyl-3-(4-sulfophenoxy)phenolate
CID 101294054
calcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate
CID 101294606
sodium 2-heptyl-4-(2-sulfophenoxy)phenolate
CID 101291911

Frequently Asked Questions

What is the IUPAC name of potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate?
The IUPAC name of potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate (CID 101296238) is potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate.
What is the SMILES notation for potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate?
The canonical SMILES for potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate is CCCCCCCCCCCCc1cc(Oc2ccc(S(=O)(=O)O)cc2)ccc1[O-].[K+].
What is the InChIKey of potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate?
The InChIKey is UAPJETNNEVWLHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-20-19-22(15-18-24(20)25)29-21-13-16-23(17-14-21)30(26,27)28;/h13-19,25H,2-12H2,1H3,(H,26,27,28);/q;+1/p-1.
What are the key properties of potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate?
potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate has a molecular weight of 472.69 g/mol, XLogP of 3.27, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate is sourced from PubChem (CID 101296238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).