potassium 3-(2-hexyl-6-sulfophenoxy)phenolate

C18H21KO5S — CID 101291269

IUPACpotassium 3-(2-hexyl-6-sulfophenoxy)phenolate
SMILESCCCCCCc1cccc(S(=O)(=O)O)c1Oc1cccc([O-])c1.[K+]
InChIInChI=1S/C18H22O5S.K/c1-2-3-4-5-8-14-9-6-12-17(24(20,21)22)18(14)23-16-11-7-10-15(19)13-16;/h6-7,9-13,19H,2-5,8H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyGQSSODKUNCALTI-UHFFFAOYSA-M
MW388.53 g/mol
LogP0.93
Rot. Bonds8

About potassium 3-(2-hexyl-6-sulfophenoxy)phenolate

potassium 3-(2-hexyl-6-sulfophenoxy)phenolate (PubChem CID 101291269) has the molecular formula C18H21KO5S and a molecular weight of 388.53 g/mol. Its IUPAC name is potassium 3-(2-hexyl-6-sulfophenoxy)phenolate.

Molecular Properties

Compound Namepotassium 3-(2-hexyl-6-sulfophenoxy)phenolate
PubChem CID101291269
Molecular FormulaC18H21KO5S
Molecular Weight388.53 g/mol
Exact Mass388.07
IUPAC Namepotassium 3-(2-hexyl-6-sulfophenoxy)phenolate
SMILESCCCCCCc1cccc(S(=O)(=O)O)c1Oc1cccc([O-])c1.[K+]
InChIInChI=1S/C18H22O5S.K/c1-2-3-4-5-8-14-9-6-12-17(24(20,21)22)18(14)23-16-11-7-10-15(19)13-16;/h6-7,9-13,19H,2-5,8H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyGQSSODKUNCALTI-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

calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate
CID 101295801
potassium 3-(2-sulfo-3-tetradecylphenoxy)phenolate
CID 101297110
3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101291762
3-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101295004
potassium 2-(2-octyl-6-sulfophenoxy)phenolate
CID 101293897
sodium 3-(2-octyl-3-sulfophenoxy)phenolate
CID 101293794
potassium 3-dodecyl-2-(3-sulfophenoxy)phenolate
CID 101296219
calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate
CID 101293964
potassium 2-phenoxy-3-sulfo-6-tetradecylphenolate
CID 101297087
azane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid
CID 138397206
potassium 3-(3-heptyl-5-sulfophenoxy)phenolate
CID 101291966
sodium 3-(2-dodecyl-5-sulfophenoxy)phenolate
CID 101295985

Frequently Asked Questions

What is the IUPAC name of potassium 3-(2-hexyl-6-sulfophenoxy)phenolate?
The IUPAC name of potassium 3-(2-hexyl-6-sulfophenoxy)phenolate (CID 101291269) is potassium 3-(2-hexyl-6-sulfophenoxy)phenolate.
What is the SMILES notation for potassium 3-(2-hexyl-6-sulfophenoxy)phenolate?
The canonical SMILES for potassium 3-(2-hexyl-6-sulfophenoxy)phenolate is CCCCCCc1cccc(S(=O)(=O)O)c1Oc1cccc([O-])c1.[K+].
What is the InChIKey of potassium 3-(2-hexyl-6-sulfophenoxy)phenolate?
The InChIKey is GQSSODKUNCALTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22O5S.K/c1-2-3-4-5-8-14-9-6-12-17(24(20,21)22)18(14)23-16-11-7-10-15(19)13-16;/h6-7,9-13,19H,2-5,8H2,1H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of potassium 3-(2-hexyl-6-sulfophenoxy)phenolate?
potassium 3-(2-hexyl-6-sulfophenoxy)phenolate 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-(2-hexyl-6-sulfophenoxy)phenolate is sourced from PubChem (CID 101291269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).