potassium 2-dodecyl-4-phenoxy-6-sulfophenolate

C24H33KO5S — CID 101296140

IUPACpotassium 2-dodecyl-4-phenoxy-6-sulfophenolate
SMILESCCCCCCCCCCCCc1cc(Oc2ccccc2)cc(S(=O)(=O)O)c1[O-].[K+]
InChIInChI=1S/C24H34O5S.K/c1-2-3-4-5-6-7-8-9-10-12-15-20-18-22(29-21-16-13-11-14-17-21)19-23(24(20)25)30(26,27)28;/h11,13-14,16-19,25H,2-10,12,15H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyQGPXSLGZLPBZHE-UHFFFAOYSA-M
MW472.69 g/mol
LogP3.27
Rot. Bonds14

About potassium 2-dodecyl-4-phenoxy-6-sulfophenolate

potassium 2-dodecyl-4-phenoxy-6-sulfophenolate (PubChem CID 101296140) has the molecular formula C24H33KO5S and a molecular weight of 472.69 g/mol. Its IUPAC name is potassium 2-dodecyl-4-phenoxy-6-sulfophenolate.

Molecular Properties

Compound Namepotassium 2-dodecyl-4-phenoxy-6-sulfophenolate
PubChem CID101296140
Molecular FormulaC24H33KO5S
Molecular Weight472.69 g/mol
Exact Mass472.17
IUPAC Namepotassium 2-dodecyl-4-phenoxy-6-sulfophenolate
SMILESCCCCCCCCCCCCc1cc(Oc2ccccc2)cc(S(=O)(=O)O)c1[O-].[K+]
InChIInChI=1S/C24H34O5S.K/c1-2-3-4-5-6-7-8-9-10-12-15-20-18-22(29-21-16-13-11-14-17-21)19-23(24(20)25)30(26,27)28;/h11,13-14,16-19,25H,2-10,12,15H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyQGPXSLGZLPBZHE-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 ≤ 500472.69
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

potassium 2-nonyl-4-phenoxy-6-sulfophenolate
CID 101294387
2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid
CID 101295440
potassium 2-heptyl-5-phenoxy-3-sulfophenolate
CID 101291933
potassium 2-phenoxy-3-sulfo-6-tetradecylphenolate
CID 101297087
sodium 5-phenoxy-2-sulfo-3-tridecylphenolate
CID 101296415
potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate
CID 101297100
sodium 5-phenoxy-3-sulfo-2-tetradecylphenolate
CID 101296871
potassium 5-heptyl-2-phenoxy-4-sulfophenolate
CID 101291934
potassium 4-nonyl-2-phenoxy-5-sulfophenolate
CID 101294397
sodium 6-hexyl-2-phenoxy-3-sulfophenolate
CID 101291200
sodium 6-heptyl-2-phenoxy-3-sulfophenolate
CID 101291695
sodium 3-heptyl-2-phenoxy-6-sulfophenolate
CID 101291721

Frequently Asked Questions

What is the IUPAC name of potassium 2-dodecyl-4-phenoxy-6-sulfophenolate?
The IUPAC name of potassium 2-dodecyl-4-phenoxy-6-sulfophenolate (CID 101296140) is potassium 2-dodecyl-4-phenoxy-6-sulfophenolate.
What is the SMILES notation for potassium 2-dodecyl-4-phenoxy-6-sulfophenolate?
The canonical SMILES for potassium 2-dodecyl-4-phenoxy-6-sulfophenolate is CCCCCCCCCCCCc1cc(Oc2ccccc2)cc(S(=O)(=O)O)c1[O-].[K+].
What is the InChIKey of potassium 2-dodecyl-4-phenoxy-6-sulfophenolate?
The InChIKey is QGPXSLGZLPBZHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34O5S.K/c1-2-3-4-5-6-7-8-9-10-12-15-20-18-22(29-21-16-13-11-14-17-21)19-23(24(20)25)30(26,27)28;/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 potassium 2-dodecyl-4-phenoxy-6-sulfophenolate?
potassium 2-dodecyl-4-phenoxy-6-sulfophenolate has a molecular weight of 472.69 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 potassium 2-dodecyl-4-phenoxy-6-sulfophenolate is sourced from PubChem (CID 101296140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).