sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate

C25H35NaO5S — CID 101296511

IUPACsodium 2-sulfo-4-(3-tridecylphenoxy)phenolate
SMILESCCCCCCCCCCCCCc1cccc(Oc2ccc([O-])c(S(=O)(=O)O)c2)c1.[Na+]
InChIInChI=1S/C25H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-15-13-16-22(19-21)30-23-17-18-24(26)25(20-23)31(27,28)29;/h13,15-20,26H,2-12,14H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKeyILZPYBDJPQTUNR-UHFFFAOYSA-M
MW470.61 g/mol
LogP3.66
Rot. Bonds15

About sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate

sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate (PubChem CID 101296511) has the molecular formula C25H35NaO5S and a molecular weight of 470.61 g/mol. Its IUPAC name is sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate.

Molecular Properties

Compound Namesodium 2-sulfo-4-(3-tridecylphenoxy)phenolate
PubChem CID101296511
Molecular FormulaC25H35NaO5S
Molecular Weight470.61 g/mol
Exact Mass470.21
IUPAC Namesodium 2-sulfo-4-(3-tridecylphenoxy)phenolate
SMILESCCCCCCCCCCCCCc1cccc(Oc2ccc([O-])c(S(=O)(=O)O)c2)c1.[Na+]
InChIInChI=1S/C25H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-15-13-16-22(19-21)30-23-17-18-24(26)25(20-23)31(27,28)29;/h13,15-20,26H,2-12,14H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKeyILZPYBDJPQTUNR-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 2-sulfo-4-(3-tridecylphenoxy)phenolate 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 4-(3-octylphenoxy)-2-sulfophenolate
CID 101293860
sodium 2-sulfo-5-(3-undecylphenoxy)phenolate
CID 101295577
sodium 2-(3-heptylphenoxy)-6-sulfophenolate
CID 101291825
sodium 3-(3-octylphenoxy)-4-sulfophenolate
CID 101293842
sodium 4-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296523
sodium 4-sulfo-3-(3-undecylphenoxy)phenolate
CID 101295535
potassium 3-sulfo-5-(3-undecylphenoxy)phenolate
CID 101295720
sodium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296529
potassium 3-(3-hexylphenoxy)-4-sulfophenolate
CID 101291436
sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate
CID 101296509
sodium 2-(3-nonylphenoxy)-5-sulfophenolate
CID 101294298
sodium 5-(4-hexylphenoxy)-2-sulfophenolate
CID 101291427

Frequently Asked Questions

What is the IUPAC name of sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate?
The IUPAC name of sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate (CID 101296511) is sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate.
What is the SMILES notation for sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate?
The canonical SMILES for sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate is CCCCCCCCCCCCCc1cccc(Oc2ccc([O-])c(S(=O)(=O)O)c2)c1.[Na+].
What is the InChIKey of sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate?
The InChIKey is ILZPYBDJPQTUNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-15-13-16-22(19-21)30-23-17-18-24(26)25(20-23)31(27,28)29;/h13,15-20,26H,2-12,14H2,1H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate?
sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate 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-sulfo-4-(3-tridecylphenoxy)phenolate is sourced from PubChem (CID 101296511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).