sodium 2-(4-dodecylphenoxy)benzenesulfonate

C24H33NaO4S — CID 23710651

IUPACsodium 2-(4-dodecylphenoxy)benzenesulfonate
SMILESCCCCCCCCCCCCc1ccc(Oc2ccccc2S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C24H34O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-14-21-17-19-22(20-18-21)28-23-15-12-13-16-24(23)29(25,26)27;/h12-13,15-20H,2-11,14H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyJMPOEFSREGLBRP-UHFFFAOYSA-M
MW440.58 g/mol
LogP3.85
Rot. Bonds14

About sodium 2-(4-dodecylphenoxy)benzenesulfonate

sodium 2-(4-dodecylphenoxy)benzenesulfonate (PubChem CID 23710651) has the molecular formula C24H33NaO4S and a molecular weight of 440.58 g/mol. Its IUPAC name is sodium 2-(4-dodecylphenoxy)benzenesulfonate.

Molecular Properties

Compound Namesodium 2-(4-dodecylphenoxy)benzenesulfonate
PubChem CID23710651
Molecular FormulaC24H33NaO4S
Molecular Weight440.58 g/mol
Exact Mass440.20
IUPAC Namesodium 2-(4-dodecylphenoxy)benzenesulfonate
SMILESCCCCCCCCCCCCc1ccc(Oc2ccccc2S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C24H34O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-14-21-17-19-22(20-18-21)28-23-15-12-13-16-24(23)29(25,26)27;/h12-13,15-20H,2-11,14H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyJMPOEFSREGLBRP-UHFFFAOYSA-M
XLogP3.85
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.85
H-Bond Donors ≤ 50
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 2-(4-decylphenoxy)-6-sulfophenolate
CID 101295069
2-hydroxy-3-(4-tetradecylphenoxy)benzenesulfonic acid
CID 101296988
disodium;3-dodecyl-4-(2-sulfonatophenoxy)benzenesulfonate
CID 101303532
1-heptadecyl-2-(4-heptadecylphenoxy)benzene
CID 101292205
sodium 4-(4-heptylphenoxy)-3-sulfophenolate
CID 101291809
disodium;3-nonyl-4-phenoxybenzene-1,2-disulfonate
CID 23198636
sodium 2-hexyl-5-(2-sulfophenoxy)phenolate
CID 101291519
calcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate
CID 58843945
sodium 3-heptyl-5-(2-sulfophenoxy)phenolate
CID 101291893
sodium 3-(2-sulfophenoxy)-5-undecylphenolate
CID 101295617
disodium;undecylbenzene;sulfate
CID 159605897
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-dodecylphenoxy)benzenesulfonate?
The IUPAC name of sodium 2-(4-dodecylphenoxy)benzenesulfonate (CID 23710651) is sodium 2-(4-dodecylphenoxy)benzenesulfonate.
What is the SMILES notation for sodium 2-(4-dodecylphenoxy)benzenesulfonate?
The canonical SMILES for sodium 2-(4-dodecylphenoxy)benzenesulfonate is CCCCCCCCCCCCc1ccc(Oc2ccccc2S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-(4-dodecylphenoxy)benzenesulfonate?
The InChIKey is JMPOEFSREGLBRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-14-21-17-19-22(20-18-21)28-23-15-12-13-16-24(23)29(25,26)27;/h12-13,15-20H,2-11,14H2,1H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 2-(4-dodecylphenoxy)benzenesulfonate?
sodium 2-(4-dodecylphenoxy)benzenesulfonate has a molecular weight of 440.58 g/mol, XLogP of 3.85, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-dodecylphenoxy)benzenesulfonate is sourced from PubChem (CID 23710651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).