bis(2-fluorophenyl) methanedisulfonate

C13H10F2O6S2 — CID 90195170

IUPACbis(2-fluorophenyl) methanedisulfonate
SMILESO=S(=O)(CS(=O)(=O)Oc1ccccc1F)Oc1ccccc1F
InChIInChI=1S/C13H10F2O6S2/c14-10-5-1-3-7-12(10)20-22(16,17)9-23(18,19)21-13-8-4-2-6-11(13)15/h1-8H,9H2
InChIKeyIIZBOFZNUVORRK-UHFFFAOYSA-N
MW364.35 g/mol
LogP2.04
Rot. Bonds6

About bis(2-fluorophenyl) methanedisulfonate

bis(2-fluorophenyl) methanedisulfonate (PubChem CID 90195170) has the molecular formula C13H10F2O6S2 and a molecular weight of 364.35 g/mol. Its IUPAC name is bis(2-fluorophenyl) methanedisulfonate.

Molecular Properties

Compound Namebis(2-fluorophenyl) methanedisulfonate
PubChem CID90195170
Molecular FormulaC13H10F2O6S2
Molecular Weight364.35 g/mol
Exact Mass363.99
IUPAC Namebis(2-fluorophenyl) methanedisulfonate
SMILESO=S(=O)(CS(=O)(=O)Oc1ccccc1F)Oc1ccccc1F
InChIInChI=1S/C13H10F2O6S2/c14-10-5-1-3-7-12(10)20-22(16,17)9-23(18,19)21-13-8-4-2-6-11(13)15/h1-8H,9H2
InChIKeyIIZBOFZNUVORRK-UHFFFAOYSA-N
XLogP2.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.04
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

bis(2,5-difluorophenyl) methanedisulfonate
CID 90195171
(2,3-difluorophenoxy)sulfonylmethanesulfonic acid
CID 174720518
ethyl (2-fluorophenyl) sulfate
CID 87155104
(2,4-difluorophenoxy)sulfonylmethanesulfonic acid
CID 174720523
(2-fluorophenyl) 2-phenoxysulfonylacetate
CID 90222426
[2-(trifluoromethyl)phenyl] (2-fluorophenyl)methanesulfonate
CID 52873031
(2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
CID 35289930
1,2-bis[2-[2-(2-fluorophenoxy)phenoxy]phenoxy]benzene
CID 22338502
(2-fluorophenyl) hypoiodite
CID 130349646
CID 175337896
CID 175337896
(2-ethylphenyl) ethanesulfonate
CID 141068945
(2-fluorophenyl) 1-azabicyclo[3.2.0]heptane-4-sulfonate
CID 173241735

Frequently Asked Questions

What is the IUPAC name of bis(2-fluorophenyl) methanedisulfonate?
The IUPAC name of bis(2-fluorophenyl) methanedisulfonate (CID 90195170) is bis(2-fluorophenyl) methanedisulfonate.
What is the SMILES notation for bis(2-fluorophenyl) methanedisulfonate?
The canonical SMILES for bis(2-fluorophenyl) methanedisulfonate is O=S(=O)(CS(=O)(=O)Oc1ccccc1F)Oc1ccccc1F.
What is the InChIKey of bis(2-fluorophenyl) methanedisulfonate?
The InChIKey is IIZBOFZNUVORRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2O6S2/c14-10-5-1-3-7-12(10)20-22(16,17)9-23(18,19)21-13-8-4-2-6-11(13)15/h1-8H,9H2.
What are the key properties of bis(2-fluorophenyl) methanedisulfonate?
bis(2-fluorophenyl) methanedisulfonate has a molecular weight of 364.35 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-fluorophenyl) methanedisulfonate is sourced from PubChem (CID 90195170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).