potassium 3-sulfo-4-tetradecylphenolate

C20H33KO4S — CID 101301518

IUPACpotassium 3-sulfo-4-tetradecylphenolate
SMILESCCCCCCCCCCCCCCc1ccc([O-])cc1S(=O)(=O)O.[K+]
InChIInChI=1S/C20H34O4S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-19(21)17-20(18)25(22,23)24;/h15-17,21H,2-14H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyGWIITZUNTFLNIG-UHFFFAOYSA-M
MW408.65 g/mol
LogP2.25
Rot. Bonds14

About potassium 3-sulfo-4-tetradecylphenolate

potassium 3-sulfo-4-tetradecylphenolate (PubChem CID 101301518) has the molecular formula C20H33KO4S and a molecular weight of 408.65 g/mol. Its IUPAC name is potassium 3-sulfo-4-tetradecylphenolate.

Molecular Properties

Compound Namepotassium 3-sulfo-4-tetradecylphenolate
PubChem CID101301518
Molecular FormulaC20H33KO4S
Molecular Weight408.65 g/mol
Exact Mass408.17
IUPAC Namepotassium 3-sulfo-4-tetradecylphenolate
SMILESCCCCCCCCCCCCCCc1ccc([O-])cc1S(=O)(=O)O.[K+]
InChIInChI=1S/C20H34O4S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-19(21)17-20(18)25(22,23)24;/h15-17,21H,2-14H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyGWIITZUNTFLNIG-UHFFFAOYSA-M
XLogP2.25
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.65
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-sulfo-3-tridecylphenolate
CID 101301492
sodium 3-sulfo-4-(2-undecylphenoxy)phenolate
CID 101295527
sodium 4-hexyl-3-(2-sulfophenoxy)phenolate
CID 101291531
potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate
CID 101297124
2-docosylbenzenesulfonic acid
CID 14818387
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
3,6-di(nonyl)naphthalene-2,7-disulfonic acid
CID 11434893
calcium;2-dodecyl-5-(4-hydroxyphenoxy)benzenesulfonic acid;2-dodecyl-5-(4-oxidophenoxy)benzenesulfonate
CID 101296286
calcium;5-(4-hydroxyphenoxy)-2-tetradecylbenzenesulfonic acid;5-(4-oxidophenoxy)-2-tetradecylbenzenesulfonate
CID 101297246
calcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate
CID 101301542
sodium 3-(2-octylphenoxy)-4-sulfophenolate
CID 101293840
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879

Frequently Asked Questions

What is the IUPAC name of potassium 3-sulfo-4-tetradecylphenolate?
The IUPAC name of potassium 3-sulfo-4-tetradecylphenolate (CID 101301518) is potassium 3-sulfo-4-tetradecylphenolate.
What is the SMILES notation for potassium 3-sulfo-4-tetradecylphenolate?
The canonical SMILES for potassium 3-sulfo-4-tetradecylphenolate is CCCCCCCCCCCCCCc1ccc([O-])cc1S(=O)(=O)O.[K+].
What is the InChIKey of potassium 3-sulfo-4-tetradecylphenolate?
The InChIKey is GWIITZUNTFLNIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H34O4S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-19(21)17-20(18)25(22,23)24;/h15-17,21H,2-14H2,1H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of potassium 3-sulfo-4-tetradecylphenolate?
potassium 3-sulfo-4-tetradecylphenolate has a molecular weight of 408.65 g/mol, XLogP of 2.25, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-sulfo-4-tetradecylphenolate is sourced from PubChem (CID 101301518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).