potassium 3-decyl-6-phenoxy-2-sulfophenolate

C22H29KO5S — CID 101295174

IUPACpotassium 3-decyl-6-phenoxy-2-sulfophenolate
SMILESCCCCCCCCCCc1ccc(Oc2ccccc2)c([O-])c1S(=O)(=O)O.[K+]
InChIInChI=1S/C22H30O5S.K/c1-2-3-4-5-6-7-8-10-13-18-16-17-20(21(23)22(18)28(24,25)26)27-19-14-11-9-12-15-19;/h9,11-12,14-17,23H,2-8,10,13H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyPCOFJQTVSSJHSC-UHFFFAOYSA-M
MW444.63 g/mol
LogP2.49
Rot. Bonds12

About potassium 3-decyl-6-phenoxy-2-sulfophenolate

potassium 3-decyl-6-phenoxy-2-sulfophenolate (PubChem CID 101295174) has the molecular formula C22H29KO5S and a molecular weight of 444.63 g/mol. Its IUPAC name is potassium 3-decyl-6-phenoxy-2-sulfophenolate.

Molecular Properties

Compound Namepotassium 3-decyl-6-phenoxy-2-sulfophenolate
PubChem CID101295174
Molecular FormulaC22H29KO5S
Molecular Weight444.63 g/mol
Exact Mass444.14
IUPAC Namepotassium 3-decyl-6-phenoxy-2-sulfophenolate
SMILESCCCCCCCCCCc1ccc(Oc2ccccc2)c([O-])c1S(=O)(=O)O.[K+]
InChIInChI=1S/C22H30O5S.K/c1-2-3-4-5-6-7-8-10-13-18-16-17-20(21(23)22(18)28(24,25)26)27-19-14-11-9-12-15-19;/h9,11-12,14-17,23H,2-8,10,13H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyPCOFJQTVSSJHSC-UHFFFAOYSA-M
XLogP2.49
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 52.49
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

2-hydroxy-6-phenoxy-3-tetradecylbenzenesulfonic acid
CID 101296846
2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid
CID 101296366
potassium 3-phenoxy-2-sulfo-4-undecylphenolate
CID 101295650
calcium;2-hydroxy-3-nonyl-6-phenoxybenzenesulfonic acid;3-nonyl-2-oxido-6-phenoxybenzenesulfonate
CID 101294491
calcium;2-hydroxy-6-phenoxy-3-tetradecylbenzenesulfonic acid;2-oxido-6-phenoxy-3-tetradecylbenzenesulfonate
CID 101297202
sodium 3-heptyl-5-phenoxy-4-sulfophenolate
CID 101291681
potassium 2-phenoxy-3-sulfo-6-tetradecylphenolate
CID 101297087
potassium 2-hexyl-6-phenoxy-3-sulfophenolate
CID 101291177
potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate
CID 101297100
sodium 4-dodecyl-3-phenoxy-2-sulfophenolate
CID 101295899
sodium 4-hexyl-3-phenoxy-2-sulfophenolate
CID 101291191
potassium 5-heptyl-2-phenoxy-4-sulfophenolate
CID 101291934

Frequently Asked Questions

What is the IUPAC name of potassium 3-decyl-6-phenoxy-2-sulfophenolate?
The IUPAC name of potassium 3-decyl-6-phenoxy-2-sulfophenolate (CID 101295174) is potassium 3-decyl-6-phenoxy-2-sulfophenolate.
What is the SMILES notation for potassium 3-decyl-6-phenoxy-2-sulfophenolate?
The canonical SMILES for potassium 3-decyl-6-phenoxy-2-sulfophenolate is CCCCCCCCCCc1ccc(Oc2ccccc2)c([O-])c1S(=O)(=O)O.[K+].
What is the InChIKey of potassium 3-decyl-6-phenoxy-2-sulfophenolate?
The InChIKey is PCOFJQTVSSJHSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30O5S.K/c1-2-3-4-5-6-7-8-10-13-18-16-17-20(21(23)22(18)28(24,25)26)27-19-14-11-9-12-15-19;/h9,11-12,14-17,23H,2-8,10,13H2,1H3,(H,24,25,26);/q;+1/p-1.
What are the key properties of potassium 3-decyl-6-phenoxy-2-sulfophenolate?
potassium 3-decyl-6-phenoxy-2-sulfophenolate has a molecular weight of 444.63 g/mol, XLogP of 2.49, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-decyl-6-phenoxy-2-sulfophenolate is sourced from PubChem (CID 101295174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).