potassium 4-(2-octyl-5-sulfophenoxy)phenolate

C20H25KO5S — CID 101293911

IUPACpotassium 4-(2-octyl-5-sulfophenoxy)phenolate
SMILESCCCCCCCCc1ccc(S(=O)(=O)O)cc1Oc1ccc([O-])cc1.[K+]
InChIInChI=1S/C20H26O5S.K/c1-2-3-4-5-6-7-8-16-9-14-19(26(22,23)24)15-20(16)25-18-12-10-17(21)11-13-18;/h9-15,21H,2-8H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyGJDMVVNEQMBQLB-UHFFFAOYSA-M
MW416.58 g/mol
LogP1.71
Rot. Bonds10

About potassium 4-(2-octyl-5-sulfophenoxy)phenolate

potassium 4-(2-octyl-5-sulfophenoxy)phenolate (PubChem CID 101293911) has the molecular formula C20H25KO5S and a molecular weight of 416.58 g/mol. Its IUPAC name is potassium 4-(2-octyl-5-sulfophenoxy)phenolate.

Molecular Properties

Compound Namepotassium 4-(2-octyl-5-sulfophenoxy)phenolate
PubChem CID101293911
Molecular FormulaC20H25KO5S
Molecular Weight416.58 g/mol
Exact Mass416.11
IUPAC Namepotassium 4-(2-octyl-5-sulfophenoxy)phenolate
SMILESCCCCCCCCc1ccc(S(=O)(=O)O)cc1Oc1ccc([O-])cc1.[K+]
InChIInChI=1S/C20H26O5S.K/c1-2-3-4-5-6-7-8-16-9-14-19(26(22,23)24)15-20(16)25-18-12-10-17(21)11-13-18;/h9-15,21H,2-8H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyGJDMVVNEQMBQLB-UHFFFAOYSA-M
XLogP1.71
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.58
LogP ≤ 51.71
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 4-octyl-3-(4-sulfophenoxy)phenolate
CID 101294054
potassium 4-(2-octyl-4-sulfophenoxy)phenolate
CID 101293914
potassium 4-(4-sulfo-2-tridecylphenoxy)phenolate
CID 101296655
potassium 3-(3-sulfophenoxy)-4-tetradecylphenolate
CID 101297186
sodium 3-(2-dodecyl-5-sulfophenoxy)phenolate
CID 101295985
potassium 2-decyl-5-(4-sulfophenoxy)phenolate
CID 101295268
potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate
CID 101296238
potassium 2-decyl-4-(4-sulfophenoxy)phenolate
CID 101295280
3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid
CID 101296462
3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101295034
4-(4-hydroxyphenoxy)-3-octylbenzenesulfonic acid
CID 101293821
potassium 2-(4-sulfophenoxy)-6-undecylphenolate
CID 101295733

Frequently Asked Questions

What is the IUPAC name of potassium 4-(2-octyl-5-sulfophenoxy)phenolate?
The IUPAC name of potassium 4-(2-octyl-5-sulfophenoxy)phenolate (CID 101293911) is potassium 4-(2-octyl-5-sulfophenoxy)phenolate.
What is the SMILES notation for potassium 4-(2-octyl-5-sulfophenoxy)phenolate?
The canonical SMILES for potassium 4-(2-octyl-5-sulfophenoxy)phenolate is CCCCCCCCc1ccc(S(=O)(=O)O)cc1Oc1ccc([O-])cc1.[K+].
What is the InChIKey of potassium 4-(2-octyl-5-sulfophenoxy)phenolate?
The InChIKey is GJDMVVNEQMBQLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26O5S.K/c1-2-3-4-5-6-7-8-16-9-14-19(26(22,23)24)15-20(16)25-18-12-10-17(21)11-13-18;/h9-15,21H,2-8H2,1H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of potassium 4-(2-octyl-5-sulfophenoxy)phenolate?
potassium 4-(2-octyl-5-sulfophenoxy)phenolate has a molecular weight of 416.58 g/mol, XLogP of 1.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-(2-octyl-5-sulfophenoxy)phenolate is sourced from PubChem (CID 101293911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).