[4-(3,5-difluoro-4-methylsulfonyloxyphenyl)-2,6-difluorophenyl] methanesulfonate

C14H10F4O6S2 — CID 22244797

IUPAC[4-(3,5-difluoro-4-methylsulfonyloxyphenyl)-2,6-difluorophenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(F)cc(-c2cc(F)c(OS(C)(=O)=O)c(F)c2)cc1F
InChIInChI=1S/C14H10F4O6S2/c1-25(19,20)23-13-9(15)3-7(4-10(13)16)8-5-11(17)14(12(18)6-8)24-26(2,21)22/h3-6H,1-2H3
InChIKeyRYFUALHOSYJMKI-UHFFFAOYSA-N
MW414.35 g/mol
LogP2.59
Rot. Bonds5

About [4-(3,5-difluoro-4-methylsulfonyloxyphenyl)-2,6-difluorophenyl] methanesulfonate

[4-(3,5-difluoro-4-methylsulfonyloxyphenyl)-2,6-difluorophenyl] methanesulfonate (PubChem CID 22244797) has the molecular formula C14H10F4O6S2 and a molecular weight of 414.35 g/mol. Its IUPAC name is [4-(3,5-difluoro-4-methylsulfonyloxyphenyl)-2,6-difluorophenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(3,5-difluoro-4-methylsulfonyloxyphenyl)-2,6-difluorophenyl] methanesulfonate
PubChem CID22244797
Molecular FormulaC14H10F4O6S2
Molecular Weight414.35 g/mol
Exact Mass413.99
IUPAC Name[4-(3,5-difluoro-4-methylsulfonyloxyphenyl)-2,6-difluorophenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(F)cc(-c2cc(F)c(OS(C)(=O)=O)c(F)c2)cc1F
InChIInChI=1S/C14H10F4O6S2/c1-25(19,20)23-13-9(15)3-7(4-10(13)16)8-5-11(17)14(12(18)6-8)24-26(2,21)22/h3-6H,1-2H3
InChIKeyRYFUALHOSYJMKI-UHFFFAOYSA-N
XLogP2.59
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(3,5-difluoro-4-methylsulfonyloxyphenyl)propan-2-yl]-2,6-difluorophenyl] methanesulfonate
CID 22572234
(3,5-difluoro-2-methoxyphenyl) methanesulfonate
CID 88541935
(2,5-difluoro-4-methoxyphenyl) methanesulfonate
CID 88541805
(3,4-difluorophenyl) methanesulfonate
CID 42634857
methyl (2,4,6-trifluorophenyl) sulfate
CID 87155614
(2,4,5-trifluoro-3-methoxyphenyl) methanesulfonate
CID 88542094
(2,3,4,6-tetrafluoro-5-methoxyphenyl) methanesulfonate
CID 88541716
(4-bromo-2,6-dimethylphenyl) methanesulfonate
CID 88867193
(2,4,6-tritert-butylphenyl) methanesulfonate
CID 87391477
(2,4,6-trifluorophenyl) trifluoromethanesulfonate
CID 87155117
[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate
CID 159669792
(5-tert-butyl-2-fluorophenyl) methanesulfonate
CID 160967390

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-difluoro-4-methylsulfonyloxyphenyl)-2,6-difluorophenyl] methanesulfonate?
The IUPAC name of [4-(3,5-difluoro-4-methylsulfonyloxyphenyl)-2,6-difluorophenyl] methanesulfonate (CID 22244797) is [4-(3,5-difluoro-4-methylsulfonyloxyphenyl)-2,6-difluorophenyl] methanesulfonate.
What is the SMILES notation for [4-(3,5-difluoro-4-methylsulfonyloxyphenyl)-2,6-difluorophenyl] methanesulfonate?
The canonical SMILES for [4-(3,5-difluoro-4-methylsulfonyloxyphenyl)-2,6-difluorophenyl] methanesulfonate is CS(=O)(=O)Oc1c(F)cc(-c2cc(F)c(OS(C)(=O)=O)c(F)c2)cc1F.
What is the InChIKey of [4-(3,5-difluoro-4-methylsulfonyloxyphenyl)-2,6-difluorophenyl] methanesulfonate?
The InChIKey is RYFUALHOSYJMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4O6S2/c1-25(19,20)23-13-9(15)3-7(4-10(13)16)8-5-11(17)14(12(18)6-8)24-26(2,21)22/h3-6H,1-2H3.
What are the key properties of [4-(3,5-difluoro-4-methylsulfonyloxyphenyl)-2,6-difluorophenyl] methanesulfonate?
[4-(3,5-difluoro-4-methylsulfonyloxyphenyl)-2,6-difluorophenyl] methanesulfonate has a molecular weight of 414.35 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-difluoro-4-methylsulfonyloxyphenyl)-2,6-difluorophenyl] methanesulfonate is sourced from PubChem (CID 22244797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).