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

C25H35NaO5S — CID 101296549

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

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

sodium 2-(4-sulfophenoxy)-5-tridecylphenolate (PubChem CID 101296549) has the molecular formula C25H35NaO5S and a molecular weight of 470.61 g/mol. Its IUPAC name is sodium 2-(4-sulfophenoxy)-5-tridecylphenolate.

Molecular Properties

Compound Namesodium 2-(4-sulfophenoxy)-5-tridecylphenolate
PubChem CID101296549
Molecular FormulaC25H35NaO5S
Molecular Weight470.61 g/mol
Exact Mass470.21
IUPAC Namesodium 2-(4-sulfophenoxy)-5-tridecylphenolate
SMILESCCCCCCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2)c([O-])c1.[Na+]
InChIInChI=1S/C25H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-14-19-25(24(26)20-21)30-22-15-17-23(18-16-22)31(27,28)29;/h14-20,26H,2-13H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKeyAWIDVVICXIXANG-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'}

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Related Compounds

potassium 5-sulfo-2-(4-tridecylphenoxy)phenolate
CID 101296685
sodium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296529
sodium 2-(3-nonylphenoxy)-5-sulfophenolate
CID 101294298
4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291422
potassium 2-(3-dodecylphenoxy)-5-sulfophenolate
CID 101296206
potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296684
sodium 4-(2-sulfo-4-undecylphenoxy)phenolate
CID 101295471
sodium 5-dodecyl-2-(2-sulfophenoxy)phenolate
CID 101296067
sodium 5-hexyl-2-(2-sulfophenoxy)phenolate
CID 101291495
calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate
CID 101295855
sodium 4-(4-heptylphenoxy)-3-sulfophenolate
CID 101291809
calcium;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(2-oxido-5-tridecylphenoxy)benzenesulfonate
CID 101296831

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-sulfophenoxy)-5-tridecylphenolate?
The IUPAC name of sodium 2-(4-sulfophenoxy)-5-tridecylphenolate (CID 101296549) is sodium 2-(4-sulfophenoxy)-5-tridecylphenolate.
What is the SMILES notation for sodium 2-(4-sulfophenoxy)-5-tridecylphenolate?
The canonical SMILES for sodium 2-(4-sulfophenoxy)-5-tridecylphenolate is CCCCCCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2)c([O-])c1.[Na+].
What is the InChIKey of sodium 2-(4-sulfophenoxy)-5-tridecylphenolate?
The InChIKey is AWIDVVICXIXANG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-14-19-25(24(26)20-21)30-22-15-17-23(18-16-22)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 2-(4-sulfophenoxy)-5-tridecylphenolate?
sodium 2-(4-sulfophenoxy)-5-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 2-(4-sulfophenoxy)-5-tridecylphenolate is sourced from PubChem (CID 101296549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).