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

C16H11ClFN3Na3O6PS — CID 10098430

IUPACtrisodium;[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.[Na+].[Na+].[Na+]
InChIInChI=1S/C16H13ClFN3O6PS.3Na/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
InChIKeyYYGGHYJFNICEEO-UHFFFAOYSA-L
MW527.74 g/mol
LogP-6.76
Rot. Bonds6

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

trisodium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide (PubChem CID 10098430) has the molecular formula C16H11ClFN3Na3O6PS and a molecular weight of 527.74 g/mol. Its IUPAC name is trisodium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide.

Molecular Properties

Compound Nametrisodium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide
PubChem CID10098430
Molecular FormulaC16H11ClFN3Na3O6PS
Molecular Weight527.74 g/mol
Exact Mass526.95
IUPAC Nametrisodium;[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.[Na+].[Na+].[Na+]
InChIInChI=1S/C16H13ClFN3O6PS.3Na/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
InChIKeyYYGGHYJFNICEEO-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 ≤ 500527.74
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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Related Compounds

tripotassium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide
CID 10460774
dipotassium;4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]-N-phosphonatobenzenesulfonamide
CID 10347160
4-chloro-5-(4-fluoro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)imidazole
CID 10177830
4-[4-chloro-5-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]-N-dimethoxyphosphorylbenzenesulfonamide
CID 90946603
4-[4-chloro-5-(3-chloro-4-methoxyphenyl)imidazol-1-yl]benzenesulfonamide
CID 10294269
sodium 4-[4-chloro-5-(4-ethoxyphenyl)imidazol-1-yl]benzenesulfonate
CID 23702360
4-chloro-1-(4-methylsulfonylphenyl)-5-(4-nitrophenyl)imidazole
CID 22600064
4-(3-fluoro-4-methoxyphenyl)-1-phenyl-5-(2,4,5-trimethoxyphenyl)imidazole
CID 174688697
chloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane
CID 89290219
lithium [4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonylazanide
CID 23690247
4-[2-(3-fluoro-4-methoxyphenyl)phenyl]benzenesulfonamide
CID 10808251
4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide
CID 143009192

Frequently Asked Questions

What is the IUPAC name of trisodium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide?
The IUPAC name of trisodium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide (CID 10098430) is trisodium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide.
What is the SMILES notation for trisodium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide?
The canonical SMILES for trisodium;[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.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide?
The InChIKey is YYGGHYJFNICEEO-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H13ClFN3O6PS.3Na/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 trisodium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide?
trisodium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide has a molecular weight of 527.74 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 trisodium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide is sourced from PubChem (CID 10098430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).