tripotassium;4-[3-(4-phenoxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate

C22H20K3O8PS — CID 25222756

IUPACtripotassium;4-[3-(4-phenoxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
SMILESO=P([O-])([O-])C(CCCc1cccc(Oc2ccc(Oc3ccccc3)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/C22H23O8PS.3K/c23-31(24,25)22(32(26,27)28)11-5-7-17-6-4-10-21(16-17)30-20-14-12-19(13-15-20)29-18-8-2-1-3-9-18;;;/h1-4,6,8-10,12-16,22H,5,7,11H2,(H2,23,24,25)(H,26,27,28);;;/q;3*+1/p-3
InChIKeyGTNNNTQBVKRXBM-UHFFFAOYSA-K
MW592.73 g/mol
LogP-5.61
Rot. Bonds10

About tripotassium;4-[3-(4-phenoxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate

tripotassium;4-[3-(4-phenoxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate (PubChem CID 25222756) has the molecular formula C22H20K3O8PS and a molecular weight of 592.73 g/mol. Its IUPAC name is tripotassium;4-[3-(4-phenoxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate.

Molecular Properties

Compound Nametripotassium;4-[3-(4-phenoxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
PubChem CID25222756
Molecular FormulaC22H20K3O8PS
Molecular Weight592.73 g/mol
Exact Mass591.95
IUPAC Nametripotassium;4-[3-(4-phenoxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
SMILESO=P([O-])([O-])C(CCCc1cccc(Oc2ccc(Oc3ccccc3)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/C22H23O8PS.3K/c23-31(24,25)22(32(26,27)28)11-5-7-17-6-4-10-21(16-17)30-20-14-12-19(13-15-20)29-18-8-2-1-3-9-18;;;/h1-4,6,8-10,12-16,22H,5,7,11H2,(H2,23,24,25)(H,26,27,28);;;/q;3*+1/p-3
InChIKeyGTNNNTQBVKRXBM-UHFFFAOYSA-K
XLogP-5.61
TPSA138.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.73
LogP ≤ 5-5.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 tripotassium;4-[3-(4-phenoxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
The IUPAC name of tripotassium;4-[3-(4-phenoxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate (CID 25222756) is tripotassium;4-[3-(4-phenoxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate.
What is the SMILES notation for tripotassium;4-[3-(4-phenoxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
The canonical SMILES for tripotassium;4-[3-(4-phenoxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate is O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(Oc3ccccc3)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+].
What is the InChIKey of tripotassium;4-[3-(4-phenoxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
The InChIKey is GTNNNTQBVKRXBM-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H23O8PS.3K/c23-31(24,25)22(32(26,27)28)11-5-7-17-6-4-10-21(16-17)30-20-14-12-19(13-15-20)29-18-8-2-1-3-9-18;;;/h1-4,6,8-10,12-16,22H,5,7,11H2,(H2,23,24,25)(H,26,27,28);;;/q;3*+1/p-3.
What are the key properties of tripotassium;4-[3-(4-phenoxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
tripotassium;4-[3-(4-phenoxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate has a molecular weight of 592.73 g/mol, XLogP of -5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;4-[3-(4-phenoxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate is sourced from PubChem (CID 25222756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).