sodium 2-(4-sulfo-3-undecylphenoxy)phenolate

C23H31NaO5S — CID 101295515

IUPACsodium 2-(4-sulfo-3-undecylphenoxy)phenolate
SMILESCCCCCCCCCCCc1cc(Oc2ccccc2[O-])ccc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C23H32O5S.Na/c1-2-3-4-5-6-7-8-9-10-13-19-18-20(16-17-23(19)29(25,26)27)28-22-15-12-11-14-21(22)24;/h11-12,14-18,24H,2-10,13H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyAHBQYSALYCFBMS-UHFFFAOYSA-M
MW442.55 g/mol
LogP2.88
Rot. Bonds13

About sodium 2-(4-sulfo-3-undecylphenoxy)phenolate

sodium 2-(4-sulfo-3-undecylphenoxy)phenolate (PubChem CID 101295515) has the molecular formula C23H31NaO5S and a molecular weight of 442.55 g/mol. Its IUPAC name is sodium 2-(4-sulfo-3-undecylphenoxy)phenolate.

Molecular Properties

Compound Namesodium 2-(4-sulfo-3-undecylphenoxy)phenolate
PubChem CID101295515
Molecular FormulaC23H31NaO5S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Namesodium 2-(4-sulfo-3-undecylphenoxy)phenolate
SMILESCCCCCCCCCCCc1cc(Oc2ccccc2[O-])ccc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C23H32O5S.Na/c1-2-3-4-5-6-7-8-9-10-13-19-18-20(16-17-23(19)29(25,26)27)28-22-15-12-11-14-21(22)24;/h11-12,14-18,24H,2-10,13H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyAHBQYSALYCFBMS-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 2-(3-heptyl-4-sulfophenoxy)phenolate
CID 101291793
potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate
CID 101297124
sodium 2-heptyl-4-(2-sulfophenoxy)phenolate
CID 101291911
sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate
CID 101296509
sodium 2-hexyl-5-(2-sulfophenoxy)phenolate
CID 101291519
calcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate
CID 101294533
azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid
CID 170845308
2-hydroxy-4-(2-undecylphenoxy)benzenesulfonic acid
CID 101295576
2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid
CID 101297014
potassium 2-(5-heptyl-2-sulfophenoxy)phenolate
CID 101291953
4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid
CID 101295518
potassium 4-nonyl-2-phenoxy-5-sulfophenolate
CID 101294397

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-sulfo-3-undecylphenoxy)phenolate?
The IUPAC name of sodium 2-(4-sulfo-3-undecylphenoxy)phenolate (CID 101295515) is sodium 2-(4-sulfo-3-undecylphenoxy)phenolate.
What is the SMILES notation for sodium 2-(4-sulfo-3-undecylphenoxy)phenolate?
The canonical SMILES for sodium 2-(4-sulfo-3-undecylphenoxy)phenolate is CCCCCCCCCCCc1cc(Oc2ccccc2[O-])ccc1S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 2-(4-sulfo-3-undecylphenoxy)phenolate?
The InChIKey is AHBQYSALYCFBMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32O5S.Na/c1-2-3-4-5-6-7-8-9-10-13-19-18-20(16-17-23(19)29(25,26)27)28-22-15-12-11-14-21(22)24;/h11-12,14-18,24H,2-10,13H2,1H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 2-(4-sulfo-3-undecylphenoxy)phenolate?
sodium 2-(4-sulfo-3-undecylphenoxy)phenolate 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 2-(4-sulfo-3-undecylphenoxy)phenolate is sourced from PubChem (CID 101295515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).