potassium 3-dodecyl-2-(3-sulfophenoxy)phenolate

C24H33KO5S — CID 101296219

IUPACpotassium 3-dodecyl-2-(3-sulfophenoxy)phenolate
SMILESCCCCCCCCCCCCc1cccc([O-])c1Oc1cccc(S(=O)(=O)O)c1.[K+]
InChIInChI=1S/C24H34O5S.K/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-18-23(25)24(20)29-21-16-13-17-22(19-21)30(26,27)28;/h12-13,15-19,25H,2-11,14H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeySBALQEGDPXJIGT-UHFFFAOYSA-M
MW472.69 g/mol
LogP3.27
Rot. Bonds14

About potassium 3-dodecyl-2-(3-sulfophenoxy)phenolate

potassium 3-dodecyl-2-(3-sulfophenoxy)phenolate (PubChem CID 101296219) has the molecular formula C24H33KO5S and a molecular weight of 472.69 g/mol. Its IUPAC name is potassium 3-dodecyl-2-(3-sulfophenoxy)phenolate.

Molecular Properties

Compound Namepotassium 3-dodecyl-2-(3-sulfophenoxy)phenolate
PubChem CID101296219
Molecular FormulaC24H33KO5S
Molecular Weight472.69 g/mol
Exact Mass472.17
IUPAC Namepotassium 3-dodecyl-2-(3-sulfophenoxy)phenolate
SMILESCCCCCCCCCCCCc1cccc([O-])c1Oc1cccc(S(=O)(=O)O)c1.[K+]
InChIInChI=1S/C24H34O5S.K/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-18-23(25)24(20)29-21-16-13-17-22(19-21)30(26,27)28;/h12-13,15-19,25H,2-11,14H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeySBALQEGDPXJIGT-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

sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate
CID 101296063
potassium 3-(3-sulfophenoxy)-2-tetradecylphenolate
CID 101297183
potassium 3-(3-sulfophenoxy)-4-tetradecylphenolate
CID 101297186
calcium;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-oxidophenoxy)benzenesulfonate
CID 101294589
potassium 3-(2-hexyl-6-sulfophenoxy)phenolate
CID 101291269
3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101291492
3-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295104
3-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid
CID 101294011
3-(3-dodecyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101296064
potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate
CID 101297181
8-decylnaphthalene-2-sulfonic acid
CID 101315066
4-(2-hydroxy-6-octylphenoxy)benzenesulfonic acid
CID 101294031

Frequently Asked Questions

What is the IUPAC name of potassium 3-dodecyl-2-(3-sulfophenoxy)phenolate?
The IUPAC name of potassium 3-dodecyl-2-(3-sulfophenoxy)phenolate (CID 101296219) is potassium 3-dodecyl-2-(3-sulfophenoxy)phenolate.
What is the SMILES notation for potassium 3-dodecyl-2-(3-sulfophenoxy)phenolate?
The canonical SMILES for potassium 3-dodecyl-2-(3-sulfophenoxy)phenolate is CCCCCCCCCCCCc1cccc([O-])c1Oc1cccc(S(=O)(=O)O)c1.[K+].
What is the InChIKey of potassium 3-dodecyl-2-(3-sulfophenoxy)phenolate?
The InChIKey is SBALQEGDPXJIGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34O5S.K/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-18-23(25)24(20)29-21-16-13-17-22(19-21)30(26,27)28;/h12-13,15-19,25H,2-11,14H2,1H3,(H,26,27,28);/q;+1/p-1.
What are the key properties of potassium 3-dodecyl-2-(3-sulfophenoxy)phenolate?
potassium 3-dodecyl-2-(3-sulfophenoxy)phenolate 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 3-dodecyl-2-(3-sulfophenoxy)phenolate is sourced from PubChem (CID 101296219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).