potassium 3-(3-sulfophenoxy)-2-tetradecylphenolate

C26H37KO5S — CID 101297183

IUPACpotassium 3-(3-sulfophenoxy)-2-tetradecylphenolate
SMILESCCCCCCCCCCCCCCc1c([O-])cccc1Oc1cccc(S(=O)(=O)O)c1.[K+]
InChIInChI=1S/C26H38O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-24-25(27)19-15-20-26(24)31-22-16-14-17-23(21-22)32(28,29)30;/h14-17,19-21,27H,2-13,18H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyOGYDHUFIUXJXRZ-UHFFFAOYSA-M
MW500.74 g/mol
LogP4.05
Rot. Bonds16

About potassium 3-(3-sulfophenoxy)-2-tetradecylphenolate

potassium 3-(3-sulfophenoxy)-2-tetradecylphenolate (PubChem CID 101297183) has the molecular formula C26H37KO5S and a molecular weight of 500.74 g/mol. Its IUPAC name is potassium 3-(3-sulfophenoxy)-2-tetradecylphenolate.

Molecular Properties

Compound Namepotassium 3-(3-sulfophenoxy)-2-tetradecylphenolate
PubChem CID101297183
Molecular FormulaC26H37KO5S
Molecular Weight500.74 g/mol
Exact Mass500.20
IUPAC Namepotassium 3-(3-sulfophenoxy)-2-tetradecylphenolate
SMILESCCCCCCCCCCCCCCc1c([O-])cccc1Oc1cccc(S(=O)(=O)O)c1.[K+]
InChIInChI=1S/C26H38O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-24-25(27)19-15-20-26(24)31-22-16-14-17-23(21-22)32(28,29)30;/h14-17,19-21,27H,2-13,18H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyOGYDHUFIUXJXRZ-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;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-oxidophenoxy)benzenesulfonate
CID 101295384
sodium 2-heptyl-3-(4-sulfophenoxy)phenolate
CID 101291885
sodium 2-hexyl-3-(4-sulfophenoxy)phenolate
CID 101291517
potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate
CID 101297181
sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate
CID 101296063
potassium 3-dodecyl-2-(3-sulfophenoxy)phenolate
CID 101296219
potassium 3-(3-sulfophenoxy)-4-tetradecylphenolate
CID 101297186
sodium 4-decyl-2-(3-sulfophenoxy)phenolate
CID 101295115
potassium 2-hexyl-3-phenoxy-5-sulfophenolate
CID 101291169
potassium 2-(3-dodecylphenoxy)-5-sulfophenolate
CID 101296206
potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296684
3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101291492

Frequently Asked Questions

What is the IUPAC name of potassium 3-(3-sulfophenoxy)-2-tetradecylphenolate?
The IUPAC name of potassium 3-(3-sulfophenoxy)-2-tetradecylphenolate (CID 101297183) is potassium 3-(3-sulfophenoxy)-2-tetradecylphenolate.
What is the SMILES notation for potassium 3-(3-sulfophenoxy)-2-tetradecylphenolate?
The canonical SMILES for potassium 3-(3-sulfophenoxy)-2-tetradecylphenolate is CCCCCCCCCCCCCCc1c([O-])cccc1Oc1cccc(S(=O)(=O)O)c1.[K+].
What is the InChIKey of potassium 3-(3-sulfophenoxy)-2-tetradecylphenolate?
The InChIKey is OGYDHUFIUXJXRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H38O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-24-25(27)19-15-20-26(24)31-22-16-14-17-23(21-22)32(28,29)30;/h14-17,19-21,27H,2-13,18H2,1H3,(H,28,29,30);/q;+1/p-1.
What are the key properties of potassium 3-(3-sulfophenoxy)-2-tetradecylphenolate?
potassium 3-(3-sulfophenoxy)-2-tetradecylphenolate 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-(3-sulfophenoxy)-2-tetradecylphenolate is sourced from PubChem (CID 101297183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).