potassium 3-(3-hexylphenoxy)-4-sulfophenolate

C18H21KO5S — CID 101291436

IUPACpotassium 3-(3-hexylphenoxy)-4-sulfophenolate
SMILESCCCCCCc1cccc(Oc2cc([O-])ccc2S(=O)(=O)O)c1.[K+]
InChIInChI=1S/C18H22O5S.K/c1-2-3-4-5-7-14-8-6-9-16(12-14)23-17-13-15(19)10-11-18(17)24(20,21)22;/h6,8-13,19H,2-5,7H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyJIUFYTVEHAPETJ-UHFFFAOYSA-M
MW388.53 g/mol
LogP0.93
Rot. Bonds8

About potassium 3-(3-hexylphenoxy)-4-sulfophenolate

potassium 3-(3-hexylphenoxy)-4-sulfophenolate (PubChem CID 101291436) has the molecular formula C18H21KO5S and a molecular weight of 388.53 g/mol. Its IUPAC name is potassium 3-(3-hexylphenoxy)-4-sulfophenolate.

Molecular Properties

Compound Namepotassium 3-(3-hexylphenoxy)-4-sulfophenolate
PubChem CID101291436
Molecular FormulaC18H21KO5S
Molecular Weight388.53 g/mol
Exact Mass388.07
IUPAC Namepotassium 3-(3-hexylphenoxy)-4-sulfophenolate
SMILESCCCCCCc1cccc(Oc2cc([O-])ccc2S(=O)(=O)O)c1.[K+]
InChIInChI=1S/C18H22O5S.K/c1-2-3-4-5-7-14-8-6-9-16(12-14)23-17-13-15(19)10-11-18(17)24(20,21)22;/h6,8-13,19H,2-5,7H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyJIUFYTVEHAPETJ-UHFFFAOYSA-M
XLogP0.93
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 50.93
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-(3-octylphenoxy)-4-sulfophenolate
CID 101293842
sodium 4-sulfo-3-(3-undecylphenoxy)phenolate
CID 101295535
sodium 2-(3-heptylphenoxy)-6-sulfophenolate
CID 101291825
sodium 3-(4-octyl-2-sulfophenoxy)phenolate
CID 101293776
sodium 2-sulfo-5-(3-undecylphenoxy)phenolate
CID 101295577
calcium;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate
CID 101295825
potassium 2-(3-dodecylphenoxy)-5-sulfophenolate
CID 101296206
potassium 3-(3-dodecylphenoxy)-2-sulfophenolate
CID 101296182
potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296684
sodium 4-(3-octylphenoxy)-2-sulfophenolate
CID 101293860
sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate
CID 101296511
potassium 3-sulfo-5-(3-undecylphenoxy)phenolate
CID 101295720

Frequently Asked Questions

What is the IUPAC name of potassium 3-(3-hexylphenoxy)-4-sulfophenolate?
The IUPAC name of potassium 3-(3-hexylphenoxy)-4-sulfophenolate (CID 101291436) is potassium 3-(3-hexylphenoxy)-4-sulfophenolate.
What is the SMILES notation for potassium 3-(3-hexylphenoxy)-4-sulfophenolate?
The canonical SMILES for potassium 3-(3-hexylphenoxy)-4-sulfophenolate is CCCCCCc1cccc(Oc2cc([O-])ccc2S(=O)(=O)O)c1.[K+].
What is the InChIKey of potassium 3-(3-hexylphenoxy)-4-sulfophenolate?
The InChIKey is JIUFYTVEHAPETJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22O5S.K/c1-2-3-4-5-7-14-8-6-9-16(12-14)23-17-13-15(19)10-11-18(17)24(20,21)22;/h6,8-13,19H,2-5,7H2,1H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of potassium 3-(3-hexylphenoxy)-4-sulfophenolate?
potassium 3-(3-hexylphenoxy)-4-sulfophenolate has a molecular weight of 388.53 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(3-hexylphenoxy)-4-sulfophenolate is sourced from PubChem (CID 101291436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).