sodium 5-(4-sulfophenoxy)-2-tridecylphenolate

C25H35NaO5S — CID 101296573

IUPACsodium 5-(4-sulfophenoxy)-2-tridecylphenolate
SMILESCCCCCCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2)cc1[O-].[Na+]
InChIInChI=1S/C25H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-14-15-23(20-25(21)26)30-22-16-18-24(19-17-22)31(27,28)29;/h14-20,26H,2-13H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKeyVQASPTPTXWFLSA-UHFFFAOYSA-M
MW470.61 g/mol
LogP3.66
Rot. Bonds15

About sodium 5-(4-sulfophenoxy)-2-tridecylphenolate

sodium 5-(4-sulfophenoxy)-2-tridecylphenolate (PubChem CID 101296573) has the molecular formula C25H35NaO5S and a molecular weight of 470.61 g/mol. Its IUPAC name is sodium 5-(4-sulfophenoxy)-2-tridecylphenolate.

Molecular Properties

Compound Namesodium 5-(4-sulfophenoxy)-2-tridecylphenolate
PubChem CID101296573
Molecular FormulaC25H35NaO5S
Molecular Weight470.61 g/mol
Exact Mass470.21
IUPAC Namesodium 5-(4-sulfophenoxy)-2-tridecylphenolate
SMILESCCCCCCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2)cc1[O-].[Na+]
InChIInChI=1S/C25H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-14-15-23(20-25(21)26)30-22-16-18-24(19-17-22)31(27,28)29;/h14-20,26H,2-13H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKeyVQASPTPTXWFLSA-UHFFFAOYSA-M
XLogP3.66
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.66
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'}

Analyze sodium 5-(4-sulfophenoxy)-2-tridecylphenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 5-(4-sulfophenoxy)-2-undecylphenolate
CID 101295615
sodium 2-nonyl-5-(4-sulfophenoxy)phenolate
CID 101294342
potassium 2-decyl-5-(4-sulfophenoxy)phenolate
CID 101295268
calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate
CID 101294115
potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate
CID 101296238
potassium 2-decyl-4-(4-sulfophenoxy)phenolate
CID 101295280
4-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid
CID 101291892
sodium 5-sulfo-2-tridecylphenolate
CID 101301489
4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid
CID 101291916
sodium 4-octyl-3-(4-sulfophenoxy)phenolate
CID 101294054
azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid
CID 170845308
sodium 2-hexyl-5-(2-sulfophenoxy)phenolate
CID 101291519

Frequently Asked Questions

What is the IUPAC name of sodium 5-(4-sulfophenoxy)-2-tridecylphenolate?
The IUPAC name of sodium 5-(4-sulfophenoxy)-2-tridecylphenolate (CID 101296573) is sodium 5-(4-sulfophenoxy)-2-tridecylphenolate.
What is the SMILES notation for sodium 5-(4-sulfophenoxy)-2-tridecylphenolate?
The canonical SMILES for sodium 5-(4-sulfophenoxy)-2-tridecylphenolate is CCCCCCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2)cc1[O-].[Na+].
What is the InChIKey of sodium 5-(4-sulfophenoxy)-2-tridecylphenolate?
The InChIKey is VQASPTPTXWFLSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-14-15-23(20-25(21)26)30-22-16-18-24(19-17-22)31(27,28)29;/h14-20,26H,2-13H2,1H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 5-(4-sulfophenoxy)-2-tridecylphenolate?
sodium 5-(4-sulfophenoxy)-2-tridecylphenolate has a molecular weight of 470.61 g/mol, XLogP of 3.66, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(4-sulfophenoxy)-2-tridecylphenolate is sourced from PubChem (CID 101296573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).