potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate

C26H37KO5S — CID 101297100

IUPACpotassium 2-phenoxy-6-sulfo-3-tetradecylphenolate
SMILESCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)c([O-])c1Oc1ccccc1.[K+]
InChIInChI=1S/C26H38O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-22-20-21-24(32(28,29)30)25(27)26(22)31-23-18-15-13-16-19-23;/h13,15-16,18-21,27H,2-12,14,17H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyZYXPHYJZJTZHQR-UHFFFAOYSA-M
MW500.74 g/mol
LogP4.05
Rot. Bonds16

About potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate

potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate (PubChem CID 101297100) has the molecular formula C26H37KO5S and a molecular weight of 500.74 g/mol. Its IUPAC name is potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate.

Molecular Properties

Compound Namepotassium 2-phenoxy-6-sulfo-3-tetradecylphenolate
PubChem CID101297100
Molecular FormulaC26H37KO5S
Molecular Weight500.74 g/mol
Exact Mass500.20
IUPAC Namepotassium 2-phenoxy-6-sulfo-3-tetradecylphenolate
SMILESCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)c([O-])c1Oc1ccccc1.[K+]
InChIInChI=1S/C26H38O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-22-20-21-24(32(28,29)30)25(27)26(22)31-23-18-15-13-16-19-23;/h13,15-16,18-21,27H,2-12,14,17H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyZYXPHYJZJTZHQR-UHFFFAOYSA-M
XLogP4.05
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.74
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

sodium 3-heptyl-2-phenoxy-6-sulfophenolate
CID 101291721
potassium 2-phenoxy-3-sulfo-6-tetradecylphenolate
CID 101297087
sodium 6-hexyl-2-phenoxy-3-sulfophenolate
CID 101291200
sodium 6-heptyl-2-phenoxy-3-sulfophenolate
CID 101291695
potassium 3-phenoxy-2-sulfo-4-undecylphenolate
CID 101295650
4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101291696
4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101294940
sodium 4-hexyl-3-phenoxy-2-sulfophenolate
CID 101291191
potassium 2-dodecyl-4-phenoxy-6-sulfophenolate
CID 101296140
potassium 2-nonyl-4-phenoxy-6-sulfophenolate
CID 101294387
sodium 4-dodecyl-3-phenoxy-2-sulfophenolate
CID 101295899
potassium 3-decyl-6-phenoxy-2-sulfophenolate
CID 101295174

Frequently Asked Questions

What is the IUPAC name of potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate?
The IUPAC name of potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate (CID 101297100) is potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate.
What is the SMILES notation for potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate?
The canonical SMILES for potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate is CCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)c([O-])c1Oc1ccccc1.[K+].
What is the InChIKey of potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate?
The InChIKey is ZYXPHYJZJTZHQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H38O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-22-20-21-24(32(28,29)30)25(27)26(22)31-23-18-15-13-16-19-23;/h13,15-16,18-21,27H,2-12,14,17H2,1H3,(H,28,29,30);/q;+1/p-1.
What are the key properties of potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate?
potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate has a molecular weight of 500.74 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 potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate is sourced from PubChem (CID 101297100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).