tripotassium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide

C16H11ClFK3N3O6PS — CID 10460774

IUPACtripotassium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide
SMILESCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(=O)(=O)[N-]P(=O)([O-])[O-])cc2)cc1F.[K+].[K+].[K+]
InChIInChI=1S/C16H13ClFN3O6PS.3K/c1-27-14-7-2-10(8-13(14)18)15-16(17)19-9-21(15)11-3-5-12(6-4-11)29(25,26)20-28(22,23)24;;;/h2-9H,1H3,(H2-,20,22,23,24);;;/q-1;3*+1/p-2
InChIKeyJXOHBLBWGRIPFJ-UHFFFAOYSA-L
MW576.07 g/mol
LogP-6.76
Rot. Bonds6

About tripotassium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide

tripotassium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide (PubChem CID 10460774) has the molecular formula C16H11ClFK3N3O6PS and a molecular weight of 576.07 g/mol. Its IUPAC name is tripotassium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide.

Molecular Properties

Compound Nametripotassium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide
PubChem CID10460774
Molecular FormulaC16H11ClFK3N3O6PS
Molecular Weight576.07 g/mol
Exact Mass574.87
IUPAC Nametripotassium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide
SMILESCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(=O)(=O)[N-]P(=O)([O-])[O-])cc2)cc1F.[K+].[K+].[K+]
InChIInChI=1S/C16H13ClFN3O6PS.3K/c1-27-14-7-2-10(8-13(14)18)15-16(17)19-9-21(15)11-3-5-12(6-4-11)29(25,26)20-28(22,23)24;;;/h2-9H,1H3,(H2-,20,22,23,24);;;/q-1;3*+1/p-2
InChIKeyJXOHBLBWGRIPFJ-UHFFFAOYSA-L
XLogP-6.76
TPSA138.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.07
LogP ≤ 5-6.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tripotassium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide?
The IUPAC name of tripotassium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide (CID 10460774) is tripotassium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide.
What is the SMILES notation for tripotassium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide?
The canonical SMILES for tripotassium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide is COc1ccc(-c2c(Cl)ncn2-c2ccc(S(=O)(=O)[N-]P(=O)([O-])[O-])cc2)cc1F.[K+].[K+].[K+].
What is the InChIKey of tripotassium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide?
The InChIKey is JXOHBLBWGRIPFJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H13ClFN3O6PS.3K/c1-27-14-7-2-10(8-13(14)18)15-16(17)19-9-21(15)11-3-5-12(6-4-11)29(25,26)20-28(22,23)24;;;/h2-9H,1H3,(H2-,20,22,23,24);;;/q-1;3*+1/p-2.
What are the key properties of tripotassium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide?
tripotassium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide has a molecular weight of 576.07 g/mol, XLogP of -6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide is sourced from PubChem (CID 10460774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).