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

C26H37KO5S — CID 101297110

IUPACpotassium 3-(2-sulfo-3-tetradecylphenoxy)phenolate
SMILESCCCCCCCCCCCCCCc1cccc(Oc2cccc([O-])c2)c1S(=O)(=O)O.[K+]
InChIInChI=1S/C26H38O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-17-14-20-25(26(22)32(28,29)30)31-24-19-15-18-23(27)21-24;/h14-15,17-21,27H,2-13,16H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyFSZOJLOHDRBXPU-UHFFFAOYSA-M
MW500.74 g/mol
LogP4.05
Rot. Bonds16

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

potassium 3-(2-sulfo-3-tetradecylphenoxy)phenolate (PubChem CID 101297110) has the molecular formula C26H37KO5S and a molecular weight of 500.74 g/mol. Its IUPAC name is potassium 3-(2-sulfo-3-tetradecylphenoxy)phenolate.

Molecular Properties

Compound Namepotassium 3-(2-sulfo-3-tetradecylphenoxy)phenolate
PubChem CID101297110
Molecular FormulaC26H37KO5S
Molecular Weight500.74 g/mol
Exact Mass500.20
IUPAC Namepotassium 3-(2-sulfo-3-tetradecylphenoxy)phenolate
SMILESCCCCCCCCCCCCCCc1cccc(Oc2cccc([O-])c2)c1S(=O)(=O)O.[K+]
InChIInChI=1S/C26H38O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-17-14-20-25(26(22)32(28,29)30)31-24-19-15-18-23(27)21-24;/h14-15,17-21,27H,2-13,16H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyFSZOJLOHDRBXPU-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'}

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Related Compounds

calcium;2-decyl-6-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-6-(3-oxidophenoxy)benzenesulfonate
CID 101295312
potassium 2-(3-octyl-2-sulfophenoxy)phenolate
CID 101293888
sodium 3-(2-dodecyl-5-sulfophenoxy)phenolate
CID 101295985
potassium 3-(2-hexyl-6-sulfophenoxy)phenolate
CID 101291269
sodium 3-(2-octyl-3-sulfophenoxy)phenolate
CID 101293794
potassium 3-(2-nonylphenoxy)-5-sulfophenolate
CID 101294446
potassium 3-(3-dodecylphenoxy)-2-sulfophenolate
CID 101296182
potassium 3-(3-sulfophenoxy)-4-tetradecylphenolate
CID 101297186
sodium 3-heptyl-5-phenoxy-4-sulfophenolate
CID 101291681
sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate
CID 101296063
potassium 3-decyl-6-phenoxy-2-sulfophenolate
CID 101295174
sodium 3-(4-octyl-2-sulfophenoxy)phenolate
CID 101293776

Frequently Asked Questions

What is the IUPAC name of potassium 3-(2-sulfo-3-tetradecylphenoxy)phenolate?
The IUPAC name of potassium 3-(2-sulfo-3-tetradecylphenoxy)phenolate (CID 101297110) is potassium 3-(2-sulfo-3-tetradecylphenoxy)phenolate.
What is the SMILES notation for potassium 3-(2-sulfo-3-tetradecylphenoxy)phenolate?
The canonical SMILES for potassium 3-(2-sulfo-3-tetradecylphenoxy)phenolate is CCCCCCCCCCCCCCc1cccc(Oc2cccc([O-])c2)c1S(=O)(=O)O.[K+].
What is the InChIKey of potassium 3-(2-sulfo-3-tetradecylphenoxy)phenolate?
The InChIKey is FSZOJLOHDRBXPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H38O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-17-14-20-25(26(22)32(28,29)30)31-24-19-15-18-23(27)21-24;/h14-15,17-21,27H,2-13,16H2,1H3,(H,28,29,30);/q;+1/p-1.
What are the key properties of potassium 3-(2-sulfo-3-tetradecylphenoxy)phenolate?
potassium 3-(2-sulfo-3-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 3-(2-sulfo-3-tetradecylphenoxy)phenolate is sourced from PubChem (CID 101297110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).