potassium 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate

C16H16F2KO7PS — CID 24783431

IUPACpotassium 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
SMILESO=P(O)(O)C(CCCc1cc(Oc2ccc(F)cc2)ccc1F)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C16H17F2O7PS.K/c17-12-4-6-13(7-5-12)25-14-8-9-15(18)11(10-14)2-1-3-16(26(19,20)21)27(22,23)24;/h4-10,16H,1-3H2,(H2,19,20,21)(H,22,23,24);/q;+1/p-1
InChIKeyPKCUAYSYSRKMJX-UHFFFAOYSA-M
MW460.43 g/mol
LogP0.13
Rot. Bonds8

About potassium 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate

potassium 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate (PubChem CID 24783431) has the molecular formula C16H16F2KO7PS and a molecular weight of 460.43 g/mol. Its IUPAC name is potassium 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate.

Molecular Properties

Compound Namepotassium 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
PubChem CID24783431
Molecular FormulaC16H16F2KO7PS
Molecular Weight460.43 g/mol
Exact Mass460.00
IUPAC Namepotassium 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
SMILESO=P(O)(O)C(CCCc1cc(Oc2ccc(F)cc2)ccc1F)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C16H17F2O7PS.K/c17-12-4-6-13(7-5-12)25-14-8-9-15(18)11(10-14)2-1-3-16(26(19,20)21)27(22,23)24;/h4-10,16H,1-3H2,(H2,19,20,21)(H,22,23,24);/q;+1/p-1
InChIKeyPKCUAYSYSRKMJX-UHFFFAOYSA-M
XLogP0.13
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate?
The IUPAC name of potassium 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate (CID 24783431) is potassium 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate.
What is the SMILES notation for potassium 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate?
The canonical SMILES for potassium 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate is O=P(O)(O)C(CCCc1cc(Oc2ccc(F)cc2)ccc1F)S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate?
The InChIKey is PKCUAYSYSRKMJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17F2O7PS.K/c17-12-4-6-13(7-5-12)25-14-8-9-15(18)11(10-14)2-1-3-16(26(19,20)21)27(22,23)24;/h4-10,16H,1-3H2,(H2,19,20,21)(H,22,23,24);/q;+1/p-1.
What are the key properties of potassium 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate?
potassium 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate has a molecular weight of 460.43 g/mol, XLogP of 0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate is sourced from PubChem (CID 24783431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).