potassium 2-(4-sulfophenoxy)-6-undecylphenolate

C23H31KO5S — CID 101295733

IUPACpotassium 2-(4-sulfophenoxy)-6-undecylphenolate
SMILESCCCCCCCCCCCc1cccc(Oc2ccc(S(=O)(=O)O)cc2)c1[O-].[K+]
InChIInChI=1S/C23H32O5S.K/c1-2-3-4-5-6-7-8-9-10-12-19-13-11-14-22(23(19)24)28-20-15-17-21(18-16-20)29(25,26)27;/h11,13-18,24H,2-10,12H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyIRNOEBZGZQQPGQ-UHFFFAOYSA-M
MW458.66 g/mol
LogP2.88
Rot. Bonds13

About potassium 2-(4-sulfophenoxy)-6-undecylphenolate

potassium 2-(4-sulfophenoxy)-6-undecylphenolate (PubChem CID 101295733) has the molecular formula C23H31KO5S and a molecular weight of 458.66 g/mol. Its IUPAC name is potassium 2-(4-sulfophenoxy)-6-undecylphenolate.

Molecular Properties

Compound Namepotassium 2-(4-sulfophenoxy)-6-undecylphenolate
PubChem CID101295733
Molecular FormulaC23H31KO5S
Molecular Weight458.66 g/mol
Exact Mass458.15
IUPAC Namepotassium 2-(4-sulfophenoxy)-6-undecylphenolate
SMILESCCCCCCCCCCCc1cccc(Oc2ccc(S(=O)(=O)O)cc2)c1[O-].[K+]
InChIInChI=1S/C23H32O5S.K/c1-2-3-4-5-6-7-8-9-10-12-19-13-11-14-22(23(19)24)28-20-15-17-21(18-16-20)29(25,26)27;/h11,13-18,24H,2-10,12H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyIRNOEBZGZQQPGQ-UHFFFAOYSA-M
XLogP2.88
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.66
LogP ≤ 52.88
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 2-dodecyl-6-(3-sulfophenoxy)phenolate
CID 101296063
sodium 2-heptyl-3-(4-sulfophenoxy)phenolate
CID 101291885
sodium 2-hexyl-3-(4-sulfophenoxy)phenolate
CID 101291517
4-(2-hydroxy-6-octylphenoxy)benzenesulfonic acid
CID 101294031
potassium 4-(2-octyl-5-sulfophenoxy)phenolate
CID 101293911
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-(2-nonylphenoxy)-5-sulfophenolate
CID 101294446
potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate
CID 101296238
potassium 2-decyl-5-(4-sulfophenoxy)phenolate
CID 101295268
potassium 2-decyl-4-(4-sulfophenoxy)phenolate
CID 101295280

Frequently Asked Questions

What is the IUPAC name of potassium 2-(4-sulfophenoxy)-6-undecylphenolate?
The IUPAC name of potassium 2-(4-sulfophenoxy)-6-undecylphenolate (CID 101295733) is potassium 2-(4-sulfophenoxy)-6-undecylphenolate.
What is the SMILES notation for potassium 2-(4-sulfophenoxy)-6-undecylphenolate?
The canonical SMILES for potassium 2-(4-sulfophenoxy)-6-undecylphenolate is CCCCCCCCCCCc1cccc(Oc2ccc(S(=O)(=O)O)cc2)c1[O-].[K+].
What is the InChIKey of potassium 2-(4-sulfophenoxy)-6-undecylphenolate?
The InChIKey is IRNOEBZGZQQPGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32O5S.K/c1-2-3-4-5-6-7-8-9-10-12-19-13-11-14-22(23(19)24)28-20-15-17-21(18-16-20)29(25,26)27;/h11,13-18,24H,2-10,12H2,1H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of potassium 2-(4-sulfophenoxy)-6-undecylphenolate?
potassium 2-(4-sulfophenoxy)-6-undecylphenolate has a molecular weight of 458.66 g/mol, XLogP of 2.88, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(4-sulfophenoxy)-6-undecylphenolate is sourced from PubChem (CID 101295733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).