potassium 3-(2-nonylphenoxy)-5-sulfophenolate

C21H27KO5S — CID 101294446

IUPACpotassium 3-(2-nonylphenoxy)-5-sulfophenolate
SMILESCCCCCCCCCc1ccccc1Oc1cc([O-])cc(S(=O)(=O)O)c1.[K+]
InChIInChI=1S/C21H28O5S.K/c1-2-3-4-5-6-7-8-11-17-12-9-10-13-21(17)26-19-14-18(22)15-20(16-19)27(23,24)25;/h9-10,12-16,22H,2-8,11H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeyLNGGYTZOHCQBQM-UHFFFAOYSA-M
MW430.61 g/mol
LogP2.10
Rot. Bonds11

About potassium 3-(2-nonylphenoxy)-5-sulfophenolate

potassium 3-(2-nonylphenoxy)-5-sulfophenolate (PubChem CID 101294446) has the molecular formula C21H27KO5S and a molecular weight of 430.61 g/mol. Its IUPAC name is potassium 3-(2-nonylphenoxy)-5-sulfophenolate.

Molecular Properties

Compound Namepotassium 3-(2-nonylphenoxy)-5-sulfophenolate
PubChem CID101294446
Molecular FormulaC21H27KO5S
Molecular Weight430.61 g/mol
Exact Mass430.12
IUPAC Namepotassium 3-(2-nonylphenoxy)-5-sulfophenolate
SMILESCCCCCCCCCc1ccccc1Oc1cc([O-])cc(S(=O)(=O)O)c1.[K+]
InChIInChI=1S/C21H28O5S.K/c1-2-3-4-5-6-7-8-11-17-12-9-10-13-21(17)26-19-14-18(22)15-20(16-19)27(23,24)25;/h9-10,12-16,22H,2-8,11H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeyLNGGYTZOHCQBQM-UHFFFAOYSA-M
XLogP2.10
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 52.10
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

3-(2-decylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101295078
3-hydroxy-5-(2-octylphenoxy)benzenesulfonic acid
CID 101293865
3-hydroxy-5-(2-tridecylphenoxy)benzenesulfonic acid
CID 101296516
potassium 2-(2-heptylphenoxy)-5-sulfophenolate
CID 101292001
potassium 4-sulfo-2-(2-undecylphenoxy)phenolate
CID 101295722
potassium 3-(2-sulfo-3-tetradecylphenoxy)phenolate
CID 101297110
sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate
CID 101296509
potassium 3-sulfo-5-(3-undecylphenoxy)phenolate
CID 101295720
potassium 2-(4-sulfophenoxy)-6-undecylphenolate
CID 101295733
potassium 3-(3-sulfophenoxy)-4-tetradecylphenolate
CID 101297186
sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate
CID 101296063
potassium 4-(2-octyl-5-sulfophenoxy)phenolate
CID 101293911

Frequently Asked Questions

What is the IUPAC name of potassium 3-(2-nonylphenoxy)-5-sulfophenolate?
The IUPAC name of potassium 3-(2-nonylphenoxy)-5-sulfophenolate (CID 101294446) is potassium 3-(2-nonylphenoxy)-5-sulfophenolate.
What is the SMILES notation for potassium 3-(2-nonylphenoxy)-5-sulfophenolate?
The canonical SMILES for potassium 3-(2-nonylphenoxy)-5-sulfophenolate is CCCCCCCCCc1ccccc1Oc1cc([O-])cc(S(=O)(=O)O)c1.[K+].
What is the InChIKey of potassium 3-(2-nonylphenoxy)-5-sulfophenolate?
The InChIKey is LNGGYTZOHCQBQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28O5S.K/c1-2-3-4-5-6-7-8-11-17-12-9-10-13-21(17)26-19-14-18(22)15-20(16-19)27(23,24)25;/h9-10,12-16,22H,2-8,11H2,1H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of potassium 3-(2-nonylphenoxy)-5-sulfophenolate?
potassium 3-(2-nonylphenoxy)-5-sulfophenolate has a molecular weight of 430.61 g/mol, XLogP of 2.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(2-nonylphenoxy)-5-sulfophenolate is sourced from PubChem (CID 101294446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).