sodium 4-(2-sulfo-4-undecylphenoxy)phenolate

C23H31NaO5S — CID 101295471

IUPACsodium 4-(2-sulfo-4-undecylphenoxy)phenolate
SMILESCCCCCCCCCCCc1ccc(Oc2ccc([O-])cc2)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C23H32O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-19-12-17-22(23(18-19)29(25,26)27)28-21-15-13-20(24)14-16-21;/h12-18,24H,2-11H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyRUMXJOLEORLERF-UHFFFAOYSA-M
MW442.55 g/mol
LogP2.88
Rot. Bonds13

About sodium 4-(2-sulfo-4-undecylphenoxy)phenolate

sodium 4-(2-sulfo-4-undecylphenoxy)phenolate (PubChem CID 101295471) has the molecular formula C23H31NaO5S and a molecular weight of 442.55 g/mol. Its IUPAC name is sodium 4-(2-sulfo-4-undecylphenoxy)phenolate.

Molecular Properties

Compound Namesodium 4-(2-sulfo-4-undecylphenoxy)phenolate
PubChem CID101295471
Molecular FormulaC23H31NaO5S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Namesodium 4-(2-sulfo-4-undecylphenoxy)phenolate
SMILESCCCCCCCCCCCc1ccc(Oc2ccc([O-])cc2)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C23H32O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-19-12-17-22(23(18-19)29(25,26)27)28-21-15-13-20(24)14-16-21;/h12-18,24H,2-11H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyRUMXJOLEORLERF-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 ≤ 500442.55
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 4-(4-heptylphenoxy)-3-sulfophenolate
CID 101291809
5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101294992
sodium 3-(4-octyl-2-sulfophenoxy)phenolate
CID 101293776
2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101296012
sodium 2-(4-octyl-2-sulfophenoxy)phenolate
CID 101293774
sodium 2-(4-sulfophenoxy)-5-tridecylphenolate
CID 101296549
sodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate
CID 101296927
sodium 2-(4-decylphenoxy)-6-sulfophenolate
CID 101295069
2-(4-hydroxyphenoxy)-4-nonylbenzenesulfonic acid
CID 101294205
sodium 3-(3-octylphenoxy)-4-sulfophenolate
CID 101293842
sodium 4-sulfo-3-(3-undecylphenoxy)phenolate
CID 101295535
5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401

Frequently Asked Questions

What is the IUPAC name of sodium 4-(2-sulfo-4-undecylphenoxy)phenolate?
The IUPAC name of sodium 4-(2-sulfo-4-undecylphenoxy)phenolate (CID 101295471) is sodium 4-(2-sulfo-4-undecylphenoxy)phenolate.
What is the SMILES notation for sodium 4-(2-sulfo-4-undecylphenoxy)phenolate?
The canonical SMILES for sodium 4-(2-sulfo-4-undecylphenoxy)phenolate is CCCCCCCCCCCc1ccc(Oc2ccc([O-])cc2)c(S(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium 4-(2-sulfo-4-undecylphenoxy)phenolate?
The InChIKey is RUMXJOLEORLERF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-19-12-17-22(23(18-19)29(25,26)27)28-21-15-13-20(24)14-16-21;/h12-18,24H,2-11H2,1H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 4-(2-sulfo-4-undecylphenoxy)phenolate?
sodium 4-(2-sulfo-4-undecylphenoxy)phenolate has a molecular weight of 442.55 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 sodium 4-(2-sulfo-4-undecylphenoxy)phenolate is sourced from PubChem (CID 101295471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).