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

C22H29KO5S — CID 101295268

IUPACpotassium 2-decyl-5-(4-sulfophenoxy)phenolate
SMILESCCCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2)cc1[O-].[K+]
InChIInChI=1S/C22H30O5S.K/c1-2-3-4-5-6-7-8-9-10-18-11-12-20(17-22(18)23)27-19-13-15-21(16-14-19)28(24,25)26;/h11-17,23H,2-10H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyVEPGUAKFYQWPTM-UHFFFAOYSA-M
MW444.63 g/mol
LogP2.49
Rot. Bonds12

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

potassium 2-decyl-5-(4-sulfophenoxy)phenolate (PubChem CID 101295268) has the molecular formula C22H29KO5S and a molecular weight of 444.63 g/mol. Its IUPAC name is potassium 2-decyl-5-(4-sulfophenoxy)phenolate.

Molecular Properties

Compound Namepotassium 2-decyl-5-(4-sulfophenoxy)phenolate
PubChem CID101295268
Molecular FormulaC22H29KO5S
Molecular Weight444.63 g/mol
Exact Mass444.14
IUPAC Namepotassium 2-decyl-5-(4-sulfophenoxy)phenolate
SMILESCCCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2)cc1[O-].[K+]
InChIInChI=1S/C22H30O5S.K/c1-2-3-4-5-6-7-8-9-10-18-11-12-20(17-22(18)23)27-19-13-15-21(16-14-19)28(24,25)26;/h11-17,23H,2-10H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyVEPGUAKFYQWPTM-UHFFFAOYSA-M
XLogP2.49
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 52.49
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 5-(4-sulfophenoxy)-2-tridecylphenolate
CID 101296573
sodium 5-(4-sulfophenoxy)-2-undecylphenolate
CID 101295615
sodium 2-nonyl-5-(4-sulfophenoxy)phenolate
CID 101294342
potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate
CID 101296238
potassium 2-decyl-4-(4-sulfophenoxy)phenolate
CID 101295280
calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate
CID 101294115
4-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid
CID 101291892
4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid
CID 101291916
sodium 5-sulfo-2-tridecylphenolate
CID 101301489
azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid
CID 170845308
sodium 4-octyl-3-(4-sulfophenoxy)phenolate
CID 101294054
potassium 4-(2-octyl-5-sulfophenoxy)phenolate
CID 101293911

Frequently Asked Questions

What is the IUPAC name of potassium 2-decyl-5-(4-sulfophenoxy)phenolate?
The IUPAC name of potassium 2-decyl-5-(4-sulfophenoxy)phenolate (CID 101295268) is potassium 2-decyl-5-(4-sulfophenoxy)phenolate.
What is the SMILES notation for potassium 2-decyl-5-(4-sulfophenoxy)phenolate?
The canonical SMILES for potassium 2-decyl-5-(4-sulfophenoxy)phenolate is CCCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2)cc1[O-].[K+].
What is the InChIKey of potassium 2-decyl-5-(4-sulfophenoxy)phenolate?
The InChIKey is VEPGUAKFYQWPTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30O5S.K/c1-2-3-4-5-6-7-8-9-10-18-11-12-20(17-22(18)23)27-19-13-15-21(16-14-19)28(24,25)26;/h11-17,23H,2-10H2,1H3,(H,24,25,26);/q;+1/p-1.
What are the key properties of potassium 2-decyl-5-(4-sulfophenoxy)phenolate?
potassium 2-decyl-5-(4-sulfophenoxy)phenolate has a molecular weight of 444.63 g/mol, XLogP of 2.49, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-decyl-5-(4-sulfophenoxy)phenolate is sourced from PubChem (CID 101295268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).