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

C24H33NaO5S — CID 101296067

IUPACsodium 5-dodecyl-2-(2-sulfophenoxy)phenolate
SMILESCCCCCCCCCCCCc1ccc(Oc2ccccc2S(=O)(=O)O)c([O-])c1.[Na+]
InChIInChI=1S/C24H34O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-18-22(21(25)19-20)29-23-15-12-13-16-24(23)30(26,27)28;/h12-13,15-19,25H,2-11,14H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyJHJTXIIUBCRGRZ-UHFFFAOYSA-M
MW456.58 g/mol
LogP3.27
Rot. Bonds14

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

sodium 5-dodecyl-2-(2-sulfophenoxy)phenolate (PubChem CID 101296067) has the molecular formula C24H33NaO5S and a molecular weight of 456.58 g/mol. Its IUPAC name is sodium 5-dodecyl-2-(2-sulfophenoxy)phenolate.

Molecular Properties

Compound Namesodium 5-dodecyl-2-(2-sulfophenoxy)phenolate
PubChem CID101296067
Molecular FormulaC24H33NaO5S
Molecular Weight456.58 g/mol
Exact Mass456.19
IUPAC Namesodium 5-dodecyl-2-(2-sulfophenoxy)phenolate
SMILESCCCCCCCCCCCCc1ccc(Oc2ccccc2S(=O)(=O)O)c([O-])c1.[Na+]
InChIInChI=1S/C24H34O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-18-22(21(25)19-20)29-23-15-12-13-16-24(23)30(26,27)28;/h12-13,15-19,25H,2-11,14H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyJHJTXIIUBCRGRZ-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

sodium 5-hexyl-2-(2-sulfophenoxy)phenolate
CID 101291495
sodium 2-(4-octyl-2-sulfophenoxy)phenolate
CID 101293774
potassium 2-(5-heptyl-2-sulfophenoxy)phenolate
CID 101291953
2-(4-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295108
5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291746
sodium 4-(2-sulfophenoxy)-3-tetradecylphenolate
CID 101297035
calcium;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate
CID 101295314
calcium;5-hexyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-hexyl-2-(2-oxidophenoxy)benzenesulfonate
CID 101291342
sodium 2-(4-sulfophenoxy)-5-tridecylphenolate
CID 101296549
sodium 3-heptyl-5-(2-sulfophenoxy)phenolate
CID 101291893
sodium 3-(2-sulfophenoxy)-5-undecylphenolate
CID 101295617
sodium 4-hexyl-3-(2-sulfophenoxy)phenolate
CID 101291531

Frequently Asked Questions

What is the IUPAC name of sodium 5-dodecyl-2-(2-sulfophenoxy)phenolate?
The IUPAC name of sodium 5-dodecyl-2-(2-sulfophenoxy)phenolate (CID 101296067) is sodium 5-dodecyl-2-(2-sulfophenoxy)phenolate.
What is the SMILES notation for sodium 5-dodecyl-2-(2-sulfophenoxy)phenolate?
The canonical SMILES for sodium 5-dodecyl-2-(2-sulfophenoxy)phenolate is CCCCCCCCCCCCc1ccc(Oc2ccccc2S(=O)(=O)O)c([O-])c1.[Na+].
What is the InChIKey of sodium 5-dodecyl-2-(2-sulfophenoxy)phenolate?
The InChIKey is JHJTXIIUBCRGRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-18-22(21(25)19-20)29-23-15-12-13-16-24(23)30(26,27)28;/h12-13,15-19,25H,2-11,14H2,1H3,(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 5-dodecyl-2-(2-sulfophenoxy)phenolate?
sodium 5-dodecyl-2-(2-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 5-dodecyl-2-(2-sulfophenoxy)phenolate is sourced from PubChem (CID 101296067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).