tripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride

C18H22K3O8PS — CID 173007845

IUPACtripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
SMILESO=P(O)(O)C(CCCc1cccc(Oc2ccc3occc3c2)c1)S(=O)(=O)O.[H-].[H-].[H-].[K+].[K+].[K+]
InChIInChI=1S/C18H19O8PS.3K.3H/c19-27(20,21)18(28(22,23)24)6-2-4-13-3-1-5-15(11-13)26-16-7-8-17-14(12-16)9-10-25-17;;;;;;/h1,3,5,7-12,18H,2,4,6H2,(H2,19,20,21)(H,22,23,24);;;;;;/q;3*+1;3*-1
InChIKeyLEQWLBJSYDEIOJ-UHFFFAOYSA-N
MW546.70 g/mol
LogP-4.71
Rot. Bonds8

About tripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride

tripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride (PubChem CID 173007845) has the molecular formula C18H22K3O8PS and a molecular weight of 546.70 g/mol. Its IUPAC name is tripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride.

Molecular Properties

Compound Nametripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
PubChem CID173007845
Molecular FormulaC18H22K3O8PS
Molecular Weight546.70 g/mol
Exact Mass545.97
IUPAC Nametripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
SMILESO=P(O)(O)C(CCCc1cccc(Oc2ccc3occc3c2)c1)S(=O)(=O)O.[H-].[H-].[H-].[K+].[K+].[K+]
InChIInChI=1S/C18H19O8PS.3K.3H/c19-27(20,21)18(28(22,23)24)6-2-4-13-3-1-5-15(11-13)26-16-7-8-17-14(12-16)9-10-25-17;;;;;;/h1,3,5,7-12,18H,2,4,6H2,(H2,19,20,21)(H,22,23,24);;;;;;/q;3*+1;3*-1
InChIKeyLEQWLBJSYDEIOJ-UHFFFAOYSA-N
XLogP-4.71
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.70
LogP ≤ 5-4.71
H-Bond Donors ≤ 53
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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Related Compounds

(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
CID 24748047
tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007735
CID 173007672
CID 173007672
4-(3-cyclohex-2-en-1-yloxyphenyl)-1-phosphonobutane-1-sulfonic acid
CID 19705869
potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
CID 24783691
4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
CID 91934190
1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid
CID 10744873
(1S)-1-[bis[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid
CID 11274355
tripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid
CID 174330246
tripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate
CID 25223966
tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007679
4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid
CID 10553381

Frequently Asked Questions

What is the IUPAC name of tripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride?
The IUPAC name of tripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride (CID 173007845) is tripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride.
What is the SMILES notation for tripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride?
The canonical SMILES for tripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride is O=P(O)(O)C(CCCc1cccc(Oc2ccc3occc3c2)c1)S(=O)(=O)O.[H-].[H-].[H-].[K+].[K+].[K+].
What is the InChIKey of tripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride?
The InChIKey is LEQWLBJSYDEIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19O8PS.3K.3H/c19-27(20,21)18(28(22,23)24)6-2-4-13-3-1-5-15(11-13)26-16-7-8-17-14(12-16)9-10-25-17;;;;;;/h1,3,5,7-12,18H,2,4,6H2,(H2,19,20,21)(H,22,23,24);;;;;;/q;3*+1;3*-1.
What are the key properties of tripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride?
tripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride has a molecular weight of 546.70 g/mol, XLogP of -4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride is sourced from PubChem (CID 173007845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).