tripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate

C17H15F3K3O7PS — CID 25223966

IUPACtripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate
SMILESO=P([O-])([O-])C(CCCc1cccc(Oc2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/C17H18F3O7PS.3K/c18-17(19,20)13-7-9-14(10-8-13)27-15-5-1-3-12(11-15)4-2-6-16(28(21,22)23)29(24,25)26;;;/h1,3,5,7-11,16H,2,4,6H2,(H2,21,22,23)(H,24,25,26);;;/q;3*+1/p-3
InChIKeyQFFWIBZOHMJVKM-UHFFFAOYSA-K
MW568.63 g/mol
LogP-6.38
Rot. Bonds8

About tripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate

tripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate (PubChem CID 25223966) has the molecular formula C17H15F3K3O7PS and a molecular weight of 568.63 g/mol. Its IUPAC name is tripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate.

Molecular Properties

Compound Nametripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate
PubChem CID25223966
Molecular FormulaC17H15F3K3O7PS
Molecular Weight568.63 g/mol
Exact Mass567.91
IUPAC Nametripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate
SMILESO=P([O-])([O-])C(CCCc1cccc(Oc2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/C17H18F3O7PS.3K/c18-17(19,20)13-7-9-14(10-8-13)27-15-5-1-3-12(11-15)4-2-6-16(28(21,22)23)29(24,25)26;;;/h1,3,5,7-11,16H,2,4,6H2,(H2,21,22,23)(H,24,25,26);;;/q;3*+1/p-3
InChIKeyQFFWIBZOHMJVKM-UHFFFAOYSA-K
XLogP-6.38
TPSA129.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 5-6.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
CID 91934190
2-(3-phenoxyphenyl)-1-phosphonatoethanesulfonate
CID 56947013
tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007735
henicosapotassium;4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(3-methylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[4-(4-methylphenyl)phenyl]-1-phosphonatobutane-1-sulfonate;4-(4-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate;4-(4-phenylphenyl)-1-phosphonatobutane-1-sulfonate;1-phosphonato-4-[3-(4-propylphenoxy)phenyl]butane-1-sulfonate
CID 160637593
potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
CID 24783691
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
CID 24748047
[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium
CID 87171992
bis[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxophosphanium
CID 87689419
CID 173007672
CID 173007672
(2S)-N-methyl-1-[3-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine
CID 174662379
potassium 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
CID 24783431
tripotassium;tris((E)-6-methyl-1-phosphono-8-[3-(trifluoromethyl)phenyl]oct-5-ene-1-sulfonate)
CID 139646045

Frequently Asked Questions

What is the IUPAC name of tripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate?
The IUPAC name of tripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate (CID 25223966) is tripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate.
What is the SMILES notation for tripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate?
The canonical SMILES for tripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate is O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+].
What is the InChIKey of tripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate?
The InChIKey is QFFWIBZOHMJVKM-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H18F3O7PS.3K/c18-17(19,20)13-7-9-14(10-8-13)27-15-5-1-3-12(11-15)4-2-6-16(28(21,22)23)29(24,25)26;;;/h1,3,5,7-11,16H,2,4,6H2,(H2,21,22,23)(H,24,25,26);;;/q;3*+1/p-3.
What are the key properties of tripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate?
tripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate has a molecular weight of 568.63 g/mol, XLogP of -6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate is sourced from PubChem (CID 25223966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).