potassium 2-(2-heptylphenoxy)-5-sulfophenolate

C19H23KO5S — CID 101292001

IUPACpotassium 2-(2-heptylphenoxy)-5-sulfophenolate
SMILESCCCCCCCc1ccccc1Oc1ccc(S(=O)(=O)O)cc1[O-].[K+]
InChIInChI=1S/C19H24O5S.K/c1-2-3-4-5-6-9-15-10-7-8-11-18(15)24-19-13-12-16(14-17(19)20)25(21,22)23;/h7-8,10-14,20H,2-6,9H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyMRYLYORXJVOWNV-UHFFFAOYSA-M
MW402.55 g/mol
LogP1.32
Rot. Bonds9

About potassium 2-(2-heptylphenoxy)-5-sulfophenolate

potassium 2-(2-heptylphenoxy)-5-sulfophenolate (PubChem CID 101292001) has the molecular formula C19H23KO5S and a molecular weight of 402.55 g/mol. Its IUPAC name is potassium 2-(2-heptylphenoxy)-5-sulfophenolate.

Molecular Properties

Compound Namepotassium 2-(2-heptylphenoxy)-5-sulfophenolate
PubChem CID101292001
Molecular FormulaC19H23KO5S
Molecular Weight402.55 g/mol
Exact Mass402.09
IUPAC Namepotassium 2-(2-heptylphenoxy)-5-sulfophenolate
SMILESCCCCCCCc1ccccc1Oc1ccc(S(=O)(=O)O)cc1[O-].[K+]
InChIInChI=1S/C19H24O5S.K/c1-2-3-4-5-6-9-15-10-7-8-11-18(15)24-19-13-12-16(14-17(19)20)25(21,22)23;/h7-8,10-14,20H,2-6,9H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyMRYLYORXJVOWNV-UHFFFAOYSA-M
XLogP1.32
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 51.32
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

potassium 4-sulfo-2-(2-undecylphenoxy)phenolate
CID 101295722
3-heptyl-4-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291788
potassium 3-(2-nonylphenoxy)-5-sulfophenolate
CID 101294446
3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid
CID 101296462
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
sodium 3-sulfo-4-(2-undecylphenoxy)phenolate
CID 101295527
calcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate
CID 101291480
calcium;4-hydroxy-3-(2-tetradecylphenoxy)benzenesulfonic acid;4-oxido-3-(2-tetradecylphenoxy)benzenesulfonate
CID 101297280
potassium 2-(3-octyl-2-sulfophenoxy)phenolate
CID 101293888
potassium 5-sulfo-2-(4-tridecylphenoxy)phenolate
CID 101296685
potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296684
potassium 2-(3-dodecylphenoxy)-5-sulfophenolate
CID 101296206

Frequently Asked Questions

What is the IUPAC name of potassium 2-(2-heptylphenoxy)-5-sulfophenolate?
The IUPAC name of potassium 2-(2-heptylphenoxy)-5-sulfophenolate (CID 101292001) is potassium 2-(2-heptylphenoxy)-5-sulfophenolate.
What is the SMILES notation for potassium 2-(2-heptylphenoxy)-5-sulfophenolate?
The canonical SMILES for potassium 2-(2-heptylphenoxy)-5-sulfophenolate is CCCCCCCc1ccccc1Oc1ccc(S(=O)(=O)O)cc1[O-].[K+].
What is the InChIKey of potassium 2-(2-heptylphenoxy)-5-sulfophenolate?
The InChIKey is MRYLYORXJVOWNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24O5S.K/c1-2-3-4-5-6-9-15-10-7-8-11-18(15)24-19-13-12-16(14-17(19)20)25(21,22)23;/h7-8,10-14,20H,2-6,9H2,1H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of potassium 2-(2-heptylphenoxy)-5-sulfophenolate?
potassium 2-(2-heptylphenoxy)-5-sulfophenolate has a molecular weight of 402.55 g/mol, XLogP of 1.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(2-heptylphenoxy)-5-sulfophenolate is sourced from PubChem (CID 101292001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).