sodium 4-dodecyl-3-phenoxy-2-sulfophenolate

C24H33NaO5S — CID 101295899

IUPACsodium 4-dodecyl-3-phenoxy-2-sulfophenolate
SMILESCCCCCCCCCCCCc1ccc([O-])c(S(=O)(=O)O)c1Oc1ccccc1.[Na+]
InChIInChI=1S/C24H34O5S.Na/c1-2-3-4-5-6-7-8-9-10-12-15-20-18-19-22(25)24(30(26,27)28)23(20)29-21-16-13-11-14-17-21;/h11,13-14,16-19,25H,2-10,12,15H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyXAXQZDXGUGGQGO-UHFFFAOYSA-M
MW456.58 g/mol
LogP3.27
Rot. Bonds14

About sodium 4-dodecyl-3-phenoxy-2-sulfophenolate

sodium 4-dodecyl-3-phenoxy-2-sulfophenolate (PubChem CID 101295899) has the molecular formula C24H33NaO5S and a molecular weight of 456.58 g/mol. Its IUPAC name is sodium 4-dodecyl-3-phenoxy-2-sulfophenolate.

Molecular Properties

Compound Namesodium 4-dodecyl-3-phenoxy-2-sulfophenolate
PubChem CID101295899
Molecular FormulaC24H33NaO5S
Molecular Weight456.58 g/mol
Exact Mass456.19
IUPAC Namesodium 4-dodecyl-3-phenoxy-2-sulfophenolate
SMILESCCCCCCCCCCCCc1ccc([O-])c(S(=O)(=O)O)c1Oc1ccccc1.[Na+]
InChIInChI=1S/C24H34O5S.Na/c1-2-3-4-5-6-7-8-9-10-12-15-20-18-19-22(25)24(30(26,27)28)23(20)29-21-16-13-11-14-17-21;/h11,13-14,16-19,25H,2-10,12,15H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyXAXQZDXGUGGQGO-UHFFFAOYSA-M
XLogP3.27
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.27
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 4-hexyl-3-phenoxy-2-sulfophenolate
CID 101291191
potassium 3-phenoxy-2-sulfo-4-undecylphenolate
CID 101295650
sodium 3-heptyl-2-phenoxy-6-sulfophenolate
CID 101291721
sodium 6-hexyl-2-phenoxy-3-sulfophenolate
CID 101291200
sodium 6-heptyl-2-phenoxy-3-sulfophenolate
CID 101291695
sodium 5-phenoxy-2-sulfo-3-tridecylphenolate
CID 101296415
potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate
CID 101297100
calcium;3-hydroxy-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate
CID 101297201
potassium 3-decyl-6-phenoxy-2-sulfophenolate
CID 101295174
potassium 2-phenoxy-3-sulfo-6-tetradecylphenolate
CID 101297087
sodium 2-octyl-3-phenoxy-4-sulfophenolate
CID 101293670
sodium 3-heptyl-5-phenoxy-4-sulfophenolate
CID 101291681

Frequently Asked Questions

What is the IUPAC name of sodium 4-dodecyl-3-phenoxy-2-sulfophenolate?
The IUPAC name of sodium 4-dodecyl-3-phenoxy-2-sulfophenolate (CID 101295899) is sodium 4-dodecyl-3-phenoxy-2-sulfophenolate.
What is the SMILES notation for sodium 4-dodecyl-3-phenoxy-2-sulfophenolate?
The canonical SMILES for sodium 4-dodecyl-3-phenoxy-2-sulfophenolate is CCCCCCCCCCCCc1ccc([O-])c(S(=O)(=O)O)c1Oc1ccccc1.[Na+].
What is the InChIKey of sodium 4-dodecyl-3-phenoxy-2-sulfophenolate?
The InChIKey is XAXQZDXGUGGQGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34O5S.Na/c1-2-3-4-5-6-7-8-9-10-12-15-20-18-19-22(25)24(30(26,27)28)23(20)29-21-16-13-11-14-17-21;/h11,13-14,16-19,25H,2-10,12,15H2,1H3,(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 4-dodecyl-3-phenoxy-2-sulfophenolate?
sodium 4-dodecyl-3-phenoxy-2-sulfophenolate has a molecular weight of 456.58 g/mol, XLogP of 3.27, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-dodecyl-3-phenoxy-2-sulfophenolate is sourced from PubChem (CID 101295899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).