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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 173007672
CID 173007672
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
CID 24748047
potassium 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
CID 24783431
4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
CID 91934190
tripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate
CID 25223966
1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid
CID 10744873
tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007735
tripotassium;tris((E)-8-(3-methoxyphenyl)-6-methyl-1-phosphonooct-5-ene-1-sulfonate)
CID 139646118
tripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007845
4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid
CID 10553381
2-(3-phenoxyphenyl)-1-phosphonatoethanesulfonate
CID 56947013
4-[3-(3,5-difluorophenoxy)phenyl]butylphosphonic acid
CID 142697586

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).