sodium 3-(2-dodecyl-5-sulfophenoxy)phenolate

C24H33NaO5S — CID 101295985

IUPACsodium 3-(2-dodecyl-5-sulfophenoxy)phenolate
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1Oc1cccc([O-])c1.[Na+]
InChIInChI=1S/C24H34O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-20-16-17-23(30(26,27)28)19-24(20)29-22-15-12-14-21(25)18-22;/h12,14-19,25H,2-11,13H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyKGMRAJUYFRKTCC-UHFFFAOYSA-M
MW456.58 g/mol
LogP3.27
Rot. Bonds14

About sodium 3-(2-dodecyl-5-sulfophenoxy)phenolate

sodium 3-(2-dodecyl-5-sulfophenoxy)phenolate (PubChem CID 101295985) has the molecular formula C24H33NaO5S and a molecular weight of 456.58 g/mol. Its IUPAC name is sodium 3-(2-dodecyl-5-sulfophenoxy)phenolate.

Molecular Properties

Compound Namesodium 3-(2-dodecyl-5-sulfophenoxy)phenolate
PubChem CID101295985
Molecular FormulaC24H33NaO5S
Molecular Weight456.58 g/mol
Exact Mass456.19
IUPAC Namesodium 3-(2-dodecyl-5-sulfophenoxy)phenolate
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1Oc1cccc([O-])c1.[Na+]
InChIInChI=1S/C24H34O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-20-16-17-23(30(26,27)28)19-24(20)29-22-15-12-14-21(25)18-22;/h12,14-19,25H,2-11,13H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyKGMRAJUYFRKTCC-UHFFFAOYSA-M
XLogP3.27
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.27
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 3-(3-sulfophenoxy)-4-tetradecylphenolate
CID 101297186
calcium;3-(3-hydroxyphenoxy)-4-octylbenzenesulfonic acid;4-octyl-3-(3-oxidophenoxy)benzenesulfonate
CID 101293970
potassium 4-(2-octyl-5-sulfophenoxy)phenolate
CID 101293911
sodium 4-octyl-3-(4-sulfophenoxy)phenolate
CID 101294054
sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate
CID 101296063
potassium 3-(2-sulfo-3-tetradecylphenoxy)phenolate
CID 101297110
sodium 3-(2-octyl-3-sulfophenoxy)phenolate
CID 101293794
sodium 4-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296523
3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid
CID 101296462
sodium 3-(4-octyl-2-sulfophenoxy)phenolate
CID 101293776
sodium 2-(3-nonylphenoxy)-5-sulfophenolate
CID 101294298
sodium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296529

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-dodecyl-5-sulfophenoxy)phenolate?
The IUPAC name of sodium 3-(2-dodecyl-5-sulfophenoxy)phenolate (CID 101295985) is sodium 3-(2-dodecyl-5-sulfophenoxy)phenolate.
What is the SMILES notation for sodium 3-(2-dodecyl-5-sulfophenoxy)phenolate?
The canonical SMILES for sodium 3-(2-dodecyl-5-sulfophenoxy)phenolate is CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1Oc1cccc([O-])c1.[Na+].
What is the InChIKey of sodium 3-(2-dodecyl-5-sulfophenoxy)phenolate?
The InChIKey is KGMRAJUYFRKTCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-20-16-17-23(30(26,27)28)19-24(20)29-22-15-12-14-21(25)18-22;/h12,14-19,25H,2-11,13H2,1H3,(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 3-(2-dodecyl-5-sulfophenoxy)phenolate?
sodium 3-(2-dodecyl-5-sulfophenoxy)phenolate has a molecular weight of 456.58 g/mol, XLogP of 3.27, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-dodecyl-5-sulfophenoxy)phenolate is sourced from PubChem (CID 101295985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).