potassium 2-nonyl-4-phenoxy-6-sulfophenolate

C21H27KO5S — CID 101294387

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

About potassium 2-nonyl-4-phenoxy-6-sulfophenolate

potassium 2-nonyl-4-phenoxy-6-sulfophenolate (PubChem CID 101294387) has the molecular formula C21H27KO5S and a molecular weight of 430.61 g/mol. Its IUPAC name is potassium 2-nonyl-4-phenoxy-6-sulfophenolate.

Molecular Properties

Compound Namepotassium 2-nonyl-4-phenoxy-6-sulfophenolate
PubChem CID101294387
Molecular FormulaC21H27KO5S
Molecular Weight430.61 g/mol
Exact Mass430.12
IUPAC Namepotassium 2-nonyl-4-phenoxy-6-sulfophenolate
SMILESCCCCCCCCCc1cc(Oc2ccccc2)cc(S(=O)(=O)O)c1[O-].[K+]
InChIInChI=1S/C21H28O5S.K/c1-2-3-4-5-6-7-9-12-17-15-19(26-18-13-10-8-11-14-18)16-20(21(17)22)27(23,24)25;/h8,10-11,13-16,22H,2-7,9,12H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeyCGMNQSPRNUNTHV-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 2-dodecyl-4-phenoxy-6-sulfophenolate
CID 101296140
2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid
CID 101295440
potassium 2-heptyl-5-phenoxy-3-sulfophenolate
CID 101291933
potassium 2-phenoxy-3-sulfo-6-tetradecylphenolate
CID 101297087
sodium 5-phenoxy-2-sulfo-3-tridecylphenolate
CID 101296415
potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate
CID 101297100
sodium 5-phenoxy-3-sulfo-2-tetradecylphenolate
CID 101296871
potassium 4-nonyl-2-phenoxy-5-sulfophenolate
CID 101294397
potassium 5-heptyl-2-phenoxy-4-sulfophenolate
CID 101291934
sodium 6-hexyl-2-phenoxy-3-sulfophenolate
CID 101291200
sodium 6-heptyl-2-phenoxy-3-sulfophenolate
CID 101291695
sodium 3-heptyl-2-phenoxy-6-sulfophenolate
CID 101291721

Frequently Asked Questions

What is the IUPAC name of potassium 2-nonyl-4-phenoxy-6-sulfophenolate?
The IUPAC name of potassium 2-nonyl-4-phenoxy-6-sulfophenolate (CID 101294387) is potassium 2-nonyl-4-phenoxy-6-sulfophenolate.
What is the SMILES notation for potassium 2-nonyl-4-phenoxy-6-sulfophenolate?
The canonical SMILES for potassium 2-nonyl-4-phenoxy-6-sulfophenolate is CCCCCCCCCc1cc(Oc2ccccc2)cc(S(=O)(=O)O)c1[O-].[K+].
What is the InChIKey of potassium 2-nonyl-4-phenoxy-6-sulfophenolate?
The InChIKey is CGMNQSPRNUNTHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28O5S.K/c1-2-3-4-5-6-7-9-12-17-15-19(26-18-13-10-8-11-14-18)16-20(21(17)22)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 2-nonyl-4-phenoxy-6-sulfophenolate?
potassium 2-nonyl-4-phenoxy-6-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 2-nonyl-4-phenoxy-6-sulfophenolate is sourced from PubChem (CID 101294387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).