sodium 5-phenoxy-2-sulfo-3-tridecylphenolate

C25H35NaO5S — CID 101296415

IUPACsodium 5-phenoxy-2-sulfo-3-tridecylphenolate
SMILESCCCCCCCCCCCCCc1cc(Oc2ccccc2)cc([O-])c1S(=O)(=O)O.[Na+]
InChIInChI=1S/C25H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-16-21-19-23(30-22-17-14-12-15-18-22)20-24(26)25(21)31(27,28)29;/h12,14-15,17-20,26H,2-11,13,16H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKeyLCYWGUWIRBWKHT-UHFFFAOYSA-M
MW470.61 g/mol
LogP3.66
Rot. Bonds15

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

sodium 5-phenoxy-2-sulfo-3-tridecylphenolate (PubChem CID 101296415) has the molecular formula C25H35NaO5S and a molecular weight of 470.61 g/mol. Its IUPAC name is sodium 5-phenoxy-2-sulfo-3-tridecylphenolate.

Molecular Properties

Compound Namesodium 5-phenoxy-2-sulfo-3-tridecylphenolate
PubChem CID101296415
Molecular FormulaC25H35NaO5S
Molecular Weight470.61 g/mol
Exact Mass470.21
IUPAC Namesodium 5-phenoxy-2-sulfo-3-tridecylphenolate
SMILESCCCCCCCCCCCCCc1cc(Oc2ccccc2)cc([O-])c1S(=O)(=O)O.[Na+]
InChIInChI=1S/C25H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-16-21-19-23(30-22-17-14-12-15-18-22)20-24(26)25(21)31(27,28)29;/h12,14-15,17-20,26H,2-11,13,16H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKeyLCYWGUWIRBWKHT-UHFFFAOYSA-M
XLogP3.66
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.66
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

calcium;2-decyl-6-hydroxy-4-phenoxybenzenesulfonic acid;2-decyl-6-oxido-4-phenoxybenzenesulfonate
CID 101295309
sodium 3-heptyl-5-phenoxy-4-sulfophenolate
CID 101291681
potassium 2-nonyl-4-phenoxy-6-sulfophenolate
CID 101294387
potassium 2-dodecyl-4-phenoxy-6-sulfophenolate
CID 101296140
sodium 4-dodecyl-3-phenoxy-2-sulfophenolate
CID 101295899
sodium 5-phenoxy-3-sulfo-2-tetradecylphenolate
CID 101296871
sodium 4-hexyl-3-phenoxy-2-sulfophenolate
CID 101291191
potassium 3-phenoxy-2-sulfo-4-undecylphenolate
CID 101295650
potassium 2-heptyl-5-phenoxy-3-sulfophenolate
CID 101291933
2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid
CID 101295440
potassium 5-octyl-3-phenoxy-2-sulfophenolate
CID 101293714
potassium 3-decyl-6-phenoxy-2-sulfophenolate
CID 101295174

Frequently Asked Questions

What is the IUPAC name of sodium 5-phenoxy-2-sulfo-3-tridecylphenolate?
The IUPAC name of sodium 5-phenoxy-2-sulfo-3-tridecylphenolate (CID 101296415) is sodium 5-phenoxy-2-sulfo-3-tridecylphenolate.
What is the SMILES notation for sodium 5-phenoxy-2-sulfo-3-tridecylphenolate?
The canonical SMILES for sodium 5-phenoxy-2-sulfo-3-tridecylphenolate is CCCCCCCCCCCCCc1cc(Oc2ccccc2)cc([O-])c1S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 5-phenoxy-2-sulfo-3-tridecylphenolate?
The InChIKey is LCYWGUWIRBWKHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-16-21-19-23(30-22-17-14-12-15-18-22)20-24(26)25(21)31(27,28)29;/h12,14-15,17-20,26H,2-11,13,16H2,1H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 5-phenoxy-2-sulfo-3-tridecylphenolate?
sodium 5-phenoxy-2-sulfo-3-tridecylphenolate has a molecular weight of 470.61 g/mol, XLogP of 3.66, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-phenoxy-2-sulfo-3-tridecylphenolate is sourced from PubChem (CID 101296415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).