dipotassium;[5-fluoro-2-[4-fluoro-2-(oxidoperoxysulfanylmethyl)phenyl]sulfonylphenyl]methanesulfonate

C14H10F2K2O8S3 — CID 58983861

IUPACdipotassium;[5-fluoro-2-[4-fluoro-2-(oxidoperoxysulfanylmethyl)phenyl]sulfonylphenyl]methanesulfonate
SMILESO=S(=O)([O-])Cc1cc(F)ccc1S(=O)(=O)c1ccc(F)cc1CSOO[O-].[K+].[K+]
InChIInChI=1S/C14H12F2O8S3.2K/c15-11-1-3-13(9(5-11)7-25-24-23-17)27(21,22)14-4-2-12(16)6-10(14)8-26(18,19)20;;/h1-6,17H,7-8H2,(H,18,19,20);;/q;2*+1/p-2
InChIKeyPNMJXZSNMRNCIF-UHFFFAOYSA-L
MW518.62 g/mol
LogP-4.78
Rot. Bonds8

About dipotassium;[5-fluoro-2-[4-fluoro-2-(oxidoperoxysulfanylmethyl)phenyl]sulfonylphenyl]methanesulfonate

dipotassium;[5-fluoro-2-[4-fluoro-2-(oxidoperoxysulfanylmethyl)phenyl]sulfonylphenyl]methanesulfonate (PubChem CID 58983861) has the molecular formula C14H10F2K2O8S3 and a molecular weight of 518.62 g/mol. Its IUPAC name is dipotassium;[5-fluoro-2-[4-fluoro-2-(oxidoperoxysulfanylmethyl)phenyl]sulfonylphenyl]methanesulfonate.

Molecular Properties

Compound Namedipotassium;[5-fluoro-2-[4-fluoro-2-(oxidoperoxysulfanylmethyl)phenyl]sulfonylphenyl]methanesulfonate
PubChem CID58983861
Molecular FormulaC14H10F2K2O8S3
Molecular Weight518.62 g/mol
Exact Mass517.88
IUPAC Namedipotassium;[5-fluoro-2-[4-fluoro-2-(oxidoperoxysulfanylmethyl)phenyl]sulfonylphenyl]methanesulfonate
SMILESO=S(=O)([O-])Cc1cc(F)ccc1S(=O)(=O)c1ccc(F)cc1CSOO[O-].[K+].[K+]
InChIInChI=1S/C14H12F2O8S3.2K/c15-11-1-3-13(9(5-11)7-25-24-23-17)27(21,22)14-4-2-12(16)6-10(14)8-26(18,19)20;;/h1-6,17H,7-8H2,(H,18,19,20);;/q;2*+1/p-2
InChIKeyPNMJXZSNMRNCIF-UHFFFAOYSA-L
XLogP-4.78
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 5-4.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;[5-fluoro-2-[4-fluoro-2-(oxidoperoxysulfanylmethyl)phenyl]sulfonylphenyl]methanesulfonate?
The IUPAC name of dipotassium;[5-fluoro-2-[4-fluoro-2-(oxidoperoxysulfanylmethyl)phenyl]sulfonylphenyl]methanesulfonate (CID 58983861) is dipotassium;[5-fluoro-2-[4-fluoro-2-(oxidoperoxysulfanylmethyl)phenyl]sulfonylphenyl]methanesulfonate.
What is the SMILES notation for dipotassium;[5-fluoro-2-[4-fluoro-2-(oxidoperoxysulfanylmethyl)phenyl]sulfonylphenyl]methanesulfonate?
The canonical SMILES for dipotassium;[5-fluoro-2-[4-fluoro-2-(oxidoperoxysulfanylmethyl)phenyl]sulfonylphenyl]methanesulfonate is O=S(=O)([O-])Cc1cc(F)ccc1S(=O)(=O)c1ccc(F)cc1CSOO[O-].[K+].[K+].
What is the InChIKey of dipotassium;[5-fluoro-2-[4-fluoro-2-(oxidoperoxysulfanylmethyl)phenyl]sulfonylphenyl]methanesulfonate?
The InChIKey is PNMJXZSNMRNCIF-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H12F2O8S3.2K/c15-11-1-3-13(9(5-11)7-25-24-23-17)27(21,22)14-4-2-12(16)6-10(14)8-26(18,19)20;;/h1-6,17H,7-8H2,(H,18,19,20);;/q;2*+1/p-2.
What are the key properties of dipotassium;[5-fluoro-2-[4-fluoro-2-(oxidoperoxysulfanylmethyl)phenyl]sulfonylphenyl]methanesulfonate?
dipotassium;[5-fluoro-2-[4-fluoro-2-(oxidoperoxysulfanylmethyl)phenyl]sulfonylphenyl]methanesulfonate has a molecular weight of 518.62 g/mol, XLogP of -4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;[5-fluoro-2-[4-fluoro-2-(oxidoperoxysulfanylmethyl)phenyl]sulfonylphenyl]methanesulfonate is sourced from PubChem (CID 58983861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).