potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate

C16H17FKO7PS — CID 24783691

IUPACpotassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
SMILESO=P(O)(O)C(CCCc1cccc(Oc2ccccc2F)c1)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C16H18FO7PS.K/c17-14-8-1-2-9-15(14)24-13-7-3-5-12(11-13)6-4-10-16(25(18,19)20)26(21,22)23;/h1-3,5,7-9,11,16H,4,6,10H2,(H2,18,19,20)(H,21,22,23);/q;+1/p-1
InChIKeyHSRFLQPXMXREIH-UHFFFAOYSA-M
MW442.44 g/mol
LogP-0.01
Rot. Bonds8

About potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate

potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate (PubChem CID 24783691) has the molecular formula C16H17FKO7PS and a molecular weight of 442.44 g/mol. Its IUPAC name is potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate.

Molecular Properties

Compound Namepotassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
PubChem CID24783691
Molecular FormulaC16H17FKO7PS
Molecular Weight442.44 g/mol
Exact Mass442.01
IUPAC Namepotassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
SMILESO=P(O)(O)C(CCCc1cccc(Oc2ccccc2F)c1)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C16H18FO7PS.K/c17-14-8-1-2-9-15(14)24-13-7-3-5-12(11-13)6-4-10-16(25(18,19)20)26(21,22)23;/h1-3,5,7-9,11,16H,4,6,10H2,(H2,18,19,20)(H,21,22,23);/q;+1/p-1
InChIKeyHSRFLQPXMXREIH-UHFFFAOYSA-M
XLogP-0.01
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 5-0.01
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-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate?
The IUPAC name of potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate (CID 24783691) is potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate.
What is the SMILES notation for potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate?
The canonical SMILES for potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate is O=P(O)(O)C(CCCc1cccc(Oc2ccccc2F)c1)S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate?
The InChIKey is HSRFLQPXMXREIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18FO7PS.K/c17-14-8-1-2-9-15(14)24-13-7-3-5-12(11-13)6-4-10-16(25(18,19)20)26(21,22)23;/h1-3,5,7-9,11,16H,4,6,10H2,(H2,18,19,20)(H,21,22,23);/q;+1/p-1.
What are the key properties of potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate?
potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate has a molecular weight of 442.44 g/mol, XLogP of -0.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate is sourced from PubChem (CID 24783691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).