bis(2,5-difluorophenyl) methanedisulfonate

C13H8F4O6S2 — CID 90195171

IUPACbis(2,5-difluorophenyl) methanedisulfonate
SMILESO=S(=O)(CS(=O)(=O)Oc1cc(F)ccc1F)Oc1cc(F)ccc1F
InChIInChI=1S/C13H8F4O6S2/c14-8-1-3-10(16)12(5-8)22-24(18,19)7-25(20,21)23-13-6-9(15)2-4-11(13)17/h1-6H,7H2
InChIKeyXSBHUYUYNXHCLD-UHFFFAOYSA-N
MW400.33 g/mol
LogP2.32
Rot. Bonds6

About bis(2,5-difluorophenyl) methanedisulfonate

bis(2,5-difluorophenyl) methanedisulfonate (PubChem CID 90195171) has the molecular formula C13H8F4O6S2 and a molecular weight of 400.33 g/mol. Its IUPAC name is bis(2,5-difluorophenyl) methanedisulfonate.

Molecular Properties

Compound Namebis(2,5-difluorophenyl) methanedisulfonate
PubChem CID90195171
Molecular FormulaC13H8F4O6S2
Molecular Weight400.33 g/mol
Exact Mass399.97
IUPAC Namebis(2,5-difluorophenyl) methanedisulfonate
SMILESO=S(=O)(CS(=O)(=O)Oc1cc(F)ccc1F)Oc1cc(F)ccc1F
InChIInChI=1S/C13H8F4O6S2/c14-8-1-3-10(16)12(5-8)22-24(18,19)7-25(20,21)23-13-6-9(15)2-4-11(13)17/h1-6H,7H2
InChIKeyXSBHUYUYNXHCLD-UHFFFAOYSA-N
XLogP2.32
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 52.32
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-fluorophenyl) methanedisulfonate
CID 90195170
(2,4-difluorophenoxy)sulfonylmethanesulfonic acid
CID 174720523
(2,3-difluorophenoxy)sulfonylmethanesulfonic acid
CID 174720518
(5-tert-butyl-2-fluorophenyl) methanesulfonate
CID 160967390
6-(2,5-difluorophenoxy)hexan-1-ol
CID 103867914
1,4-difluoro-2-hexoxybenzene
CID 23437312
3-(2,5-difluorophenoxy)propanal
CID 63269959
2-cyclobutyloxy-1,4-difluorobenzene
CID 130038404
(2,4-difluorophenyl) sulfamate
CID 23161084
3-amino-2-(2,5-difluorophenoxy)propanoic acid
CID 64695247
(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate
CID 18075034
2-(2,5-difluorophenoxy)-1-(2-fluorophenyl)ethanone
CID 63269522

Frequently Asked Questions

What is the IUPAC name of bis(2,5-difluorophenyl) methanedisulfonate?
The IUPAC name of bis(2,5-difluorophenyl) methanedisulfonate (CID 90195171) is bis(2,5-difluorophenyl) methanedisulfonate.
What is the SMILES notation for bis(2,5-difluorophenyl) methanedisulfonate?
The canonical SMILES for bis(2,5-difluorophenyl) methanedisulfonate is O=S(=O)(CS(=O)(=O)Oc1cc(F)ccc1F)Oc1cc(F)ccc1F.
What is the InChIKey of bis(2,5-difluorophenyl) methanedisulfonate?
The InChIKey is XSBHUYUYNXHCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4O6S2/c14-8-1-3-10(16)12(5-8)22-24(18,19)7-25(20,21)23-13-6-9(15)2-4-11(13)17/h1-6H,7H2.
What are the key properties of bis(2,5-difluorophenyl) methanedisulfonate?
bis(2,5-difluorophenyl) methanedisulfonate has a molecular weight of 400.33 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-difluorophenyl) methanedisulfonate is sourced from PubChem (CID 90195171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).