potassium 3-(2,4-difluorophenyl)sulfonylbenzenesulfonate

C12H7F2KO5S2 — CID 142697327

IUPACpotassium 3-(2,4-difluorophenyl)sulfonylbenzenesulfonate
SMILESO=S(=O)([O-])c1cccc(S(=O)(=O)c2ccc(F)cc2F)c1.[K+]
InChIInChI=1S/C12H8F2O5S2.K/c13-8-4-5-12(11(14)6-8)20(15,16)9-2-1-3-10(7-9)21(17,18)19;/h1-7H,(H,17,18,19);/q;+1/p-1
InChIKeyFAJFKTJJBWVGPF-UHFFFAOYSA-M
MW372.41 g/mol
LogP-1.29
Rot. Bonds3

About potassium 3-(2,4-difluorophenyl)sulfonylbenzenesulfonate

potassium 3-(2,4-difluorophenyl)sulfonylbenzenesulfonate (PubChem CID 142697327) has the molecular formula C12H7F2KO5S2 and a molecular weight of 372.41 g/mol. Its IUPAC name is potassium 3-(2,4-difluorophenyl)sulfonylbenzenesulfonate.

Molecular Properties

Compound Namepotassium 3-(2,4-difluorophenyl)sulfonylbenzenesulfonate
PubChem CID142697327
Molecular FormulaC12H7F2KO5S2
Molecular Weight372.41 g/mol
Exact Mass371.93
IUPAC Namepotassium 3-(2,4-difluorophenyl)sulfonylbenzenesulfonate
SMILESO=S(=O)([O-])c1cccc(S(=O)(=O)c2ccc(F)cc2F)c1.[K+]
InChIInChI=1S/C12H8F2O5S2.K/c13-8-4-5-12(11(14)6-8)20(15,16)9-2-1-3-10(7-9)21(17,18)19;/h1-7H,(H,17,18,19);/q;+1/p-1
InChIKeyFAJFKTJJBWVGPF-UHFFFAOYSA-M
XLogP-1.29
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 5-1.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-(2,4-difluorophenyl)sulfonylpyridine
CID 166624903
4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene
CID 12074215
2,4-difluorobenzenesulfonyl fluoride
CID 10867234
2,4-difluorobenzenesulfonate;thiolan-1-ium
CID 172688672
2,4-difluoro-1-methylsulfonylbenzene
CID 2758336
3-[[7-(2,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoic acid
CID 175307031
potassium 3-aminobenzenesulfonate
CID 23716245
2,4-difluoro-1-methylsulfonylbenzene;titanium
CID 174383433
2,4-difluorobenzenesulfonic acid;hydroiodide
CID 172866056
gallium tris(4-fluorobenzenesulfonate)
CID 22604842
2,4-difluoro-1-[2-[4-(2-fluorophenyl)sulfonylphenyl]ethyl]benzene
CID 21099422
4-fluoro-1-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene
CID 88833169

Frequently Asked Questions

What is the IUPAC name of potassium 3-(2,4-difluorophenyl)sulfonylbenzenesulfonate?
The IUPAC name of potassium 3-(2,4-difluorophenyl)sulfonylbenzenesulfonate (CID 142697327) is potassium 3-(2,4-difluorophenyl)sulfonylbenzenesulfonate.
What is the SMILES notation for potassium 3-(2,4-difluorophenyl)sulfonylbenzenesulfonate?
The canonical SMILES for potassium 3-(2,4-difluorophenyl)sulfonylbenzenesulfonate is O=S(=O)([O-])c1cccc(S(=O)(=O)c2ccc(F)cc2F)c1.[K+].
What is the InChIKey of potassium 3-(2,4-difluorophenyl)sulfonylbenzenesulfonate?
The InChIKey is FAJFKTJJBWVGPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8F2O5S2.K/c13-8-4-5-12(11(14)6-8)20(15,16)9-2-1-3-10(7-9)21(17,18)19;/h1-7H,(H,17,18,19);/q;+1/p-1.
What are the key properties of potassium 3-(2,4-difluorophenyl)sulfonylbenzenesulfonate?
potassium 3-(2,4-difluorophenyl)sulfonylbenzenesulfonate has a molecular weight of 372.41 g/mol, XLogP of -1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(2,4-difluorophenyl)sulfonylbenzenesulfonate is sourced from PubChem (CID 142697327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).