sodium 5-(4-sulfophenoxy)-2-undecylphenolate

C23H31NaO5S — CID 101295615

IUPACsodium 5-(4-sulfophenoxy)-2-undecylphenolate
SMILESCCCCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2)cc1[O-].[Na+]
InChIInChI=1S/C23H32O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-19-12-13-21(18-23(19)24)28-20-14-16-22(17-15-20)29(25,26)27;/h12-18,24H,2-11H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyAYISWWQRQLXREO-UHFFFAOYSA-M
MW442.55 g/mol
LogP2.88
Rot. Bonds13

About sodium 5-(4-sulfophenoxy)-2-undecylphenolate

sodium 5-(4-sulfophenoxy)-2-undecylphenolate (PubChem CID 101295615) has the molecular formula C23H31NaO5S and a molecular weight of 442.55 g/mol. Its IUPAC name is sodium 5-(4-sulfophenoxy)-2-undecylphenolate.

Molecular Properties

Compound Namesodium 5-(4-sulfophenoxy)-2-undecylphenolate
PubChem CID101295615
Molecular FormulaC23H31NaO5S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Namesodium 5-(4-sulfophenoxy)-2-undecylphenolate
SMILESCCCCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2)cc1[O-].[Na+]
InChIInChI=1S/C23H32O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-19-12-13-21(18-23(19)24)28-20-14-16-22(17-15-20)29(25,26)27;/h12-18,24H,2-11H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyAYISWWQRQLXREO-UHFFFAOYSA-M
XLogP2.88
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.88
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 2-nonyl-5-(4-sulfophenoxy)phenolate
CID 101294342
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 5-(4-sulfophenoxy)-2-undecylphenolate?
The IUPAC name of sodium 5-(4-sulfophenoxy)-2-undecylphenolate (CID 101295615) is sodium 5-(4-sulfophenoxy)-2-undecylphenolate.
What is the SMILES notation for sodium 5-(4-sulfophenoxy)-2-undecylphenolate?
The canonical SMILES for sodium 5-(4-sulfophenoxy)-2-undecylphenolate is CCCCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2)cc1[O-].[Na+].
What is the InChIKey of sodium 5-(4-sulfophenoxy)-2-undecylphenolate?
The InChIKey is AYISWWQRQLXREO-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-19-12-13-21(18-23(19)24)28-20-14-16-22(17-15-20)29(25,26)27;/h12-18,24H,2-11H2,1H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 5-(4-sulfophenoxy)-2-undecylphenolate?
sodium 5-(4-sulfophenoxy)-2-undecylphenolate has a molecular weight of 442.55 g/mol, XLogP of 2.88, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(4-sulfophenoxy)-2-undecylphenolate is sourced from PubChem (CID 101295615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).