potassium 3-phenoxy-2-sulfo-4-undecylphenolate

C23H31KO5S — CID 101295650

IUPACpotassium 3-phenoxy-2-sulfo-4-undecylphenolate
SMILESCCCCCCCCCCCc1ccc([O-])c(S(=O)(=O)O)c1Oc1ccccc1.[K+]
InChIInChI=1S/C23H32O5S.K/c1-2-3-4-5-6-7-8-9-11-14-19-17-18-21(24)23(29(25,26)27)22(19)28-20-15-12-10-13-16-20;/h10,12-13,15-18,24H,2-9,11,14H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyNQJXLFWSJKMBMS-UHFFFAOYSA-M
MW458.66 g/mol
LogP2.88
Rot. Bonds13

About potassium 3-phenoxy-2-sulfo-4-undecylphenolate

potassium 3-phenoxy-2-sulfo-4-undecylphenolate (PubChem CID 101295650) has the molecular formula C23H31KO5S and a molecular weight of 458.66 g/mol. Its IUPAC name is potassium 3-phenoxy-2-sulfo-4-undecylphenolate.

Molecular Properties

Compound Namepotassium 3-phenoxy-2-sulfo-4-undecylphenolate
PubChem CID101295650
Molecular FormulaC23H31KO5S
Molecular Weight458.66 g/mol
Exact Mass458.15
IUPAC Namepotassium 3-phenoxy-2-sulfo-4-undecylphenolate
SMILESCCCCCCCCCCCc1ccc([O-])c(S(=O)(=O)O)c1Oc1ccccc1.[K+]
InChIInChI=1S/C23H32O5S.K/c1-2-3-4-5-6-7-8-9-11-14-19-17-18-21(24)23(29(25,26)27)22(19)28-20-15-12-10-13-16-20;/h10,12-13,15-18,24H,2-9,11,14H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyNQJXLFWSJKMBMS-UHFFFAOYSA-M
XLogP2.88
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.66
LogP ≤ 52.88
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-dodecyl-3-phenoxy-2-sulfophenolate
CID 101295899
sodium 4-hexyl-3-phenoxy-2-sulfophenolate
CID 101291191
potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate
CID 101297100
potassium 3-decyl-6-phenoxy-2-sulfophenolate
CID 101295174
potassium 2-phenoxy-3-sulfo-6-tetradecylphenolate
CID 101297087
sodium 3-heptyl-2-phenoxy-6-sulfophenolate
CID 101291721
calcium;3-hydroxy-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate
CID 101297201
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 5-octyl-3-phenoxy-2-sulfophenolate
CID 101293714
sodium 2-octyl-3-phenoxy-4-sulfophenolate
CID 101293670

Frequently Asked Questions

What is the IUPAC name of potassium 3-phenoxy-2-sulfo-4-undecylphenolate?
The IUPAC name of potassium 3-phenoxy-2-sulfo-4-undecylphenolate (CID 101295650) is potassium 3-phenoxy-2-sulfo-4-undecylphenolate.
What is the SMILES notation for potassium 3-phenoxy-2-sulfo-4-undecylphenolate?
The canonical SMILES for potassium 3-phenoxy-2-sulfo-4-undecylphenolate is CCCCCCCCCCCc1ccc([O-])c(S(=O)(=O)O)c1Oc1ccccc1.[K+].
What is the InChIKey of potassium 3-phenoxy-2-sulfo-4-undecylphenolate?
The InChIKey is NQJXLFWSJKMBMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32O5S.K/c1-2-3-4-5-6-7-8-9-11-14-19-17-18-21(24)23(29(25,26)27)22(19)28-20-15-12-10-13-16-20;/h10,12-13,15-18,24H,2-9,11,14H2,1H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of potassium 3-phenoxy-2-sulfo-4-undecylphenolate?
potassium 3-phenoxy-2-sulfo-4-undecylphenolate has a molecular weight of 458.66 g/mol, XLogP of 2.88, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-phenoxy-2-sulfo-4-undecylphenolate is sourced from PubChem (CID 101295650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).