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

C26H37NaO5S — CID 101296927

IUPACsodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate
SMILESCCCCCCCCCCCCCCc1c(Oc2ccc([O-])cc2)cccc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C26H38O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-24-25(16-14-17-26(24)32(28,29)30)31-23-20-18-22(27)19-21-23;/h14,16-21,27H,2-13,15H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyLIFZJXKQMVQLFU-UHFFFAOYSA-M
MW484.63 g/mol
LogP4.05
Rot. Bonds16

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

sodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate (PubChem CID 101296927) has the molecular formula C26H37NaO5S and a molecular weight of 484.63 g/mol. Its IUPAC name is sodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate.

Molecular Properties

Compound Namesodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate
PubChem CID101296927
Molecular FormulaC26H37NaO5S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC Namesodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate
SMILESCCCCCCCCCCCCCCc1c(Oc2ccc([O-])cc2)cccc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C26H38O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-24-25(16-14-17-26(24)32(28,29)30)31-23-20-18-22(27)19-21-23;/h14,16-21,27H,2-13,15H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyLIFZJXKQMVQLFU-UHFFFAOYSA-M
XLogP4.05
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.05
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 4-(2-heptyl-3-sulfophenoxy)phenolate
CID 101291961
sodium 3-(2-octyl-3-sulfophenoxy)phenolate
CID 101293794
3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid
CID 101293797
sodium 2-(4-decylphenoxy)-6-sulfophenolate
CID 101295069
2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid
CID 20849309
sodium 2-heptyl-3-(4-sulfophenoxy)phenolate
CID 101291885
sodium 2-hexyl-3-(4-sulfophenoxy)phenolate
CID 101291517
sodium 4-(2-sulfo-4-undecylphenoxy)phenolate
CID 101295471
calcium;2-hexyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-hexyl-3-(3-oxidophenoxy)benzenesulfonate
CID 101291352
calcium;2-decyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-3-(3-oxidophenoxy)benzenesulfonate
CID 101295324
potassium 2-hexyl-6-phenoxy-3-sulfophenolate
CID 101291177
sodium 4-(4-heptylphenoxy)-3-sulfophenolate
CID 101291809

Frequently Asked Questions

What is the IUPAC name of sodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate?
The IUPAC name of sodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate (CID 101296927) is sodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate.
What is the SMILES notation for sodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate?
The canonical SMILES for sodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate is CCCCCCCCCCCCCCc1c(Oc2ccc([O-])cc2)cccc1S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate?
The InChIKey is LIFZJXKQMVQLFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H38O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-24-25(16-14-17-26(24)32(28,29)30)31-23-20-18-22(27)19-21-23;/h14,16-21,27H,2-13,15H2,1H3,(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate?
sodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate has a molecular weight of 484.63 g/mol, XLogP of 4.05, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate is sourced from PubChem (CID 101296927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).