sodium 5-phenoxy-3-sulfo-2-tetradecylphenolate

C26H37NaO5S — CID 101296871

IUPACsodium 5-phenoxy-3-sulfo-2-tetradecylphenolate
SMILESCCCCCCCCCCCCCCc1c([O-])cc(Oc2ccccc2)cc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C26H38O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-24-25(27)20-23(21-26(24)32(28,29)30)31-22-17-14-13-15-18-22;/h13-15,17-18,20-21,27H,2-12,16,19H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyNMIROBJNOAFGAD-UHFFFAOYSA-M
MW484.63 g/mol
LogP4.05
Rot. Bonds16

About sodium 5-phenoxy-3-sulfo-2-tetradecylphenolate

sodium 5-phenoxy-3-sulfo-2-tetradecylphenolate (PubChem CID 101296871) has the molecular formula C26H37NaO5S and a molecular weight of 484.63 g/mol. Its IUPAC name is sodium 5-phenoxy-3-sulfo-2-tetradecylphenolate.

Molecular Properties

Compound Namesodium 5-phenoxy-3-sulfo-2-tetradecylphenolate
PubChem CID101296871
Molecular FormulaC26H37NaO5S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC Namesodium 5-phenoxy-3-sulfo-2-tetradecylphenolate
SMILESCCCCCCCCCCCCCCc1c([O-])cc(Oc2ccccc2)cc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C26H38O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-24-25(27)20-23(21-26(24)32(28,29)30)31-22-17-14-13-15-18-22;/h13-15,17-18,20-21,27H,2-12,16,19H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyNMIROBJNOAFGAD-UHFFFAOYSA-M
XLogP4.05
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.05
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

potassium 2-heptyl-5-phenoxy-3-sulfophenolate
CID 101291933
calcium;3-hydroxy-5-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-5-phenoxy-2-tetradecylbenzenesulfonate
CID 101297215
potassium 2-nonyl-4-phenoxy-6-sulfophenolate
CID 101294387
potassium 2-dodecyl-4-phenoxy-6-sulfophenolate
CID 101296140
sodium 2-octyl-3-phenoxy-4-sulfophenolate
CID 101293670
sodium 5-phenoxy-2-sulfo-3-tridecylphenolate
CID 101296415
2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid
CID 101295440
potassium 2-hexyl-3-phenoxy-5-sulfophenolate
CID 101291169
potassium 2-hexyl-6-phenoxy-3-sulfophenolate
CID 101291177
sodium 4-(3-octylphenoxy)-2-sulfophenolate
CID 101293860
sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate
CID 101296511
sodium 3-heptyl-2-phenoxy-6-sulfophenolate
CID 101291721

Frequently Asked Questions

What is the IUPAC name of sodium 5-phenoxy-3-sulfo-2-tetradecylphenolate?
The IUPAC name of sodium 5-phenoxy-3-sulfo-2-tetradecylphenolate (CID 101296871) is sodium 5-phenoxy-3-sulfo-2-tetradecylphenolate.
What is the SMILES notation for sodium 5-phenoxy-3-sulfo-2-tetradecylphenolate?
The canonical SMILES for sodium 5-phenoxy-3-sulfo-2-tetradecylphenolate is CCCCCCCCCCCCCCc1c([O-])cc(Oc2ccccc2)cc1S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 5-phenoxy-3-sulfo-2-tetradecylphenolate?
The InChIKey is NMIROBJNOAFGAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H38O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-24-25(27)20-23(21-26(24)32(28,29)30)31-22-17-14-13-15-18-22;/h13-15,17-18,20-21,27H,2-12,16,19H2,1H3,(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 5-phenoxy-3-sulfo-2-tetradecylphenolate?
sodium 5-phenoxy-3-sulfo-2-tetradecylphenolate has a molecular weight of 484.63 g/mol, XLogP of 4.05, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-phenoxy-3-sulfo-2-tetradecylphenolate is sourced from PubChem (CID 101296871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).