sodium 2-nonyl-5-(4-sulfophenoxy)phenolate

C21H27NaO5S — CID 101294342

IUPACsodium 2-nonyl-5-(4-sulfophenoxy)phenolate
SMILESCCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2)cc1[O-].[Na+]
InChIInChI=1S/C21H28O5S.Na/c1-2-3-4-5-6-7-8-9-17-10-11-19(16-21(17)22)26-18-12-14-20(15-13-18)27(23,24)25;/h10-16,22H,2-9H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeyGADRUXXGQANFGU-UHFFFAOYSA-M
MW414.50 g/mol
LogP2.10
Rot. Bonds11

About sodium 2-nonyl-5-(4-sulfophenoxy)phenolate

sodium 2-nonyl-5-(4-sulfophenoxy)phenolate (PubChem CID 101294342) has the molecular formula C21H27NaO5S and a molecular weight of 414.50 g/mol. Its IUPAC name is sodium 2-nonyl-5-(4-sulfophenoxy)phenolate.

Molecular Properties

Compound Namesodium 2-nonyl-5-(4-sulfophenoxy)phenolate
PubChem CID101294342
Molecular FormulaC21H27NaO5S
Molecular Weight414.50 g/mol
Exact Mass414.15
IUPAC Namesodium 2-nonyl-5-(4-sulfophenoxy)phenolate
SMILESCCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2)cc1[O-].[Na+]
InChIInChI=1S/C21H28O5S.Na/c1-2-3-4-5-6-7-8-9-17-10-11-19(16-21(17)22)26-18-12-14-20(15-13-18)27(23,24)25;/h10-16,22H,2-9H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeyGADRUXXGQANFGU-UHFFFAOYSA-M
XLogP2.10
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.10
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-(4-sulfophenoxy)-2-tridecylphenolate
CID 101296573
sodium 5-(4-sulfophenoxy)-2-undecylphenolate
CID 101295615
potassium 2-decyl-5-(4-sulfophenoxy)phenolate
CID 101295268
calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate
CID 101294115
potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate
CID 101296238
potassium 2-decyl-4-(4-sulfophenoxy)phenolate
CID 101295280
4-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid
CID 101291892
sodium 5-sulfo-2-tridecylphenolate
CID 101301489
4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid
CID 101291916
sodium 4-octyl-3-(4-sulfophenoxy)phenolate
CID 101294054
azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid
CID 170845308
sodium 2-hexyl-5-(2-sulfophenoxy)phenolate
CID 101291519

Frequently Asked Questions

What is the IUPAC name of sodium 2-nonyl-5-(4-sulfophenoxy)phenolate?
The IUPAC name of sodium 2-nonyl-5-(4-sulfophenoxy)phenolate (CID 101294342) is sodium 2-nonyl-5-(4-sulfophenoxy)phenolate.
What is the SMILES notation for sodium 2-nonyl-5-(4-sulfophenoxy)phenolate?
The canonical SMILES for sodium 2-nonyl-5-(4-sulfophenoxy)phenolate is CCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2)cc1[O-].[Na+].
What is the InChIKey of sodium 2-nonyl-5-(4-sulfophenoxy)phenolate?
The InChIKey is GADRUXXGQANFGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28O5S.Na/c1-2-3-4-5-6-7-8-9-17-10-11-19(16-21(17)22)26-18-12-14-20(15-13-18)27(23,24)25;/h10-16,22H,2-9H2,1H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 2-nonyl-5-(4-sulfophenoxy)phenolate?
sodium 2-nonyl-5-(4-sulfophenoxy)phenolate has a molecular weight of 414.50 g/mol, XLogP of 2.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-nonyl-5-(4-sulfophenoxy)phenolate is sourced from PubChem (CID 101294342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).