potassium 4-nonyl-2-phenoxy-5-sulfophenolate

C21H27KO5S — CID 101294397

IUPACpotassium 4-nonyl-2-phenoxy-5-sulfophenolate
SMILESCCCCCCCCCc1cc(Oc2ccccc2)c([O-])cc1S(=O)(=O)O.[K+]
InChIInChI=1S/C21H28O5S.K/c1-2-3-4-5-6-7-9-12-17-15-20(26-18-13-10-8-11-14-18)19(22)16-21(17)27(23,24)25;/h8,10-11,13-16,22H,2-7,9,12H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeySHARHOBAGVTIOI-UHFFFAOYSA-M
MW430.61 g/mol
LogP2.10
Rot. Bonds11

About potassium 4-nonyl-2-phenoxy-5-sulfophenolate

potassium 4-nonyl-2-phenoxy-5-sulfophenolate (PubChem CID 101294397) has the molecular formula C21H27KO5S and a molecular weight of 430.61 g/mol. Its IUPAC name is potassium 4-nonyl-2-phenoxy-5-sulfophenolate.

Molecular Properties

Compound Namepotassium 4-nonyl-2-phenoxy-5-sulfophenolate
PubChem CID101294397
Molecular FormulaC21H27KO5S
Molecular Weight430.61 g/mol
Exact Mass430.12
IUPAC Namepotassium 4-nonyl-2-phenoxy-5-sulfophenolate
SMILESCCCCCCCCCc1cc(Oc2ccccc2)c([O-])cc1S(=O)(=O)O.[K+]
InChIInChI=1S/C21H28O5S.K/c1-2-3-4-5-6-7-9-12-17-15-20(26-18-13-10-8-11-14-18)19(22)16-21(17)27(23,24)25;/h8,10-11,13-16,22H,2-7,9,12H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeySHARHOBAGVTIOI-UHFFFAOYSA-M
XLogP2.10
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 52.10
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 5-heptyl-2-phenoxy-4-sulfophenolate
CID 101291934
4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid
CID 101303508
2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid
CID 101291180
5-hydroxy-4-phenoxy-2-undecylbenzenesulfonic acid
CID 101295460
5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid
CID 101296418
4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid
CID 101294163
potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate
CID 101297124
potassium 2-dodecyl-4-phenoxy-6-sulfophenolate
CID 101296140
potassium 2-nonyl-4-phenoxy-6-sulfophenolate
CID 101294387
potassium 3-decyl-6-phenoxy-2-sulfophenolate
CID 101295174
4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid
CID 101295926
potassium 2-hexyl-6-phenoxy-3-sulfophenolate
CID 101291177

Frequently Asked Questions

What is the IUPAC name of potassium 4-nonyl-2-phenoxy-5-sulfophenolate?
The IUPAC name of potassium 4-nonyl-2-phenoxy-5-sulfophenolate (CID 101294397) is potassium 4-nonyl-2-phenoxy-5-sulfophenolate.
What is the SMILES notation for potassium 4-nonyl-2-phenoxy-5-sulfophenolate?
The canonical SMILES for potassium 4-nonyl-2-phenoxy-5-sulfophenolate is CCCCCCCCCc1cc(Oc2ccccc2)c([O-])cc1S(=O)(=O)O.[K+].
What is the InChIKey of potassium 4-nonyl-2-phenoxy-5-sulfophenolate?
The InChIKey is SHARHOBAGVTIOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28O5S.K/c1-2-3-4-5-6-7-9-12-17-15-20(26-18-13-10-8-11-14-18)19(22)16-21(17)27(23,24)25;/h8,10-11,13-16,22H,2-7,9,12H2,1H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of potassium 4-nonyl-2-phenoxy-5-sulfophenolate?
potassium 4-nonyl-2-phenoxy-5-sulfophenolate has a molecular weight of 430.61 g/mol, XLogP of 2.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-nonyl-2-phenoxy-5-sulfophenolate is sourced from PubChem (CID 101294397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).