tripotassium;4-[3-(3,5-difluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate

C16H14F2K3O7PS — CID 25222763

IUPACtripotassium;4-[3-(3,5-difluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
SMILESO=P([O-])([O-])C(CCCc1cccc(Oc2cc(F)cc(F)c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/C16H17F2O7PS.3K/c17-12-8-13(18)10-15(9-12)25-14-5-1-3-11(7-14)4-2-6-16(26(19,20)21)27(22,23)24;;;/h1,3,5,7-10,16H,2,4,6H2,(H2,19,20,21)(H,22,23,24);;;/q;3*+1/p-3
InChIKeyYILICOXRRSRXEY-UHFFFAOYSA-K
MW536.61 g/mol
LogP-7.12
Rot. Bonds8

About tripotassium;4-[3-(3,5-difluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate

tripotassium;4-[3-(3,5-difluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate (PubChem CID 25222763) has the molecular formula C16H14F2K3O7PS and a molecular weight of 536.61 g/mol. Its IUPAC name is tripotassium;4-[3-(3,5-difluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate.

Molecular Properties

Compound Nametripotassium;4-[3-(3,5-difluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
PubChem CID25222763
Molecular FormulaC16H14F2K3O7PS
Molecular Weight536.61 g/mol
Exact Mass535.91
IUPAC Nametripotassium;4-[3-(3,5-difluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
SMILESO=P([O-])([O-])C(CCCc1cccc(Oc2cc(F)cc(F)c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/C16H17F2O7PS.3K/c17-12-8-13(18)10-15(9-12)25-14-5-1-3-11(7-14)4-2-6-16(26(19,20)21)27(22,23)24;;;/h1,3,5,7-10,16H,2,4,6H2,(H2,19,20,21)(H,22,23,24);;;/q;3*+1/p-3
InChIKeyYILICOXRRSRXEY-UHFFFAOYSA-K
XLogP-7.12
TPSA129.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 5-7.12
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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Frequently Asked Questions

What is the IUPAC name of tripotassium;4-[3-(3,5-difluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
The IUPAC name of tripotassium;4-[3-(3,5-difluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate (CID 25222763) is tripotassium;4-[3-(3,5-difluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate.
What is the SMILES notation for tripotassium;4-[3-(3,5-difluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
The canonical SMILES for tripotassium;4-[3-(3,5-difluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate is O=P([O-])([O-])C(CCCc1cccc(Oc2cc(F)cc(F)c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+].
What is the InChIKey of tripotassium;4-[3-(3,5-difluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
The InChIKey is YILICOXRRSRXEY-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H17F2O7PS.3K/c17-12-8-13(18)10-15(9-12)25-14-5-1-3-11(7-14)4-2-6-16(26(19,20)21)27(22,23)24;;;/h1,3,5,7-10,16H,2,4,6H2,(H2,19,20,21)(H,22,23,24);;;/q;3*+1/p-3.
What are the key properties of tripotassium;4-[3-(3,5-difluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
tripotassium;4-[3-(3,5-difluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate has a molecular weight of 536.61 g/mol, XLogP of -7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;4-[3-(3,5-difluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate is sourced from PubChem (CID 25222763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).