bis(2,5-difluorophenyl)methanedisulfonic acid

C13H8F4O6S2 — CID 90187825

IUPACbis(2,5-difluorophenyl)methanedisulfonic acid
SMILESO=S(=O)(O)C(c1cc(F)ccc1F)(c1cc(F)ccc1F)S(=O)(=O)O
InChIInChI=1S/C13H8F4O6S2/c14-7-1-3-11(16)9(5-7)13(24(18,19)20,25(21,22)23)10-6-8(15)2-4-12(10)17/h1-6H,(H,18,19,20)(H,21,22,23)
InChIKeyJYEHRFRPQQBSIQ-UHFFFAOYSA-N
MW400.33 g/mol
LogP2.22
Rot. Bonds4

About bis(2,5-difluorophenyl)methanedisulfonic acid

bis(2,5-difluorophenyl)methanedisulfonic acid (PubChem CID 90187825) has the molecular formula C13H8F4O6S2 and a molecular weight of 400.33 g/mol. Its IUPAC name is bis(2,5-difluorophenyl)methanedisulfonic acid.

Molecular Properties

Compound Namebis(2,5-difluorophenyl)methanedisulfonic acid
PubChem CID90187825
Molecular FormulaC13H8F4O6S2
Molecular Weight400.33 g/mol
Exact Mass399.97
IUPAC Namebis(2,5-difluorophenyl)methanedisulfonic acid
SMILESO=S(=O)(O)C(c1cc(F)ccc1F)(c1cc(F)ccc1F)S(=O)(=O)O
InChIInChI=1S/C13H8F4O6S2/c14-7-1-3-11(16)9(5-7)13(24(18,19)20,25(21,22)23)10-6-8(15)2-4-12(10)17/h1-6H,(H,18,19,20)(H,21,22,23)
InChIKeyJYEHRFRPQQBSIQ-UHFFFAOYSA-N
XLogP2.22
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,5-difluorophenyl)propan-2-yl]-1,4-difluorobenzene
CID 90465421
2-(2,5-difluorophenyl)-3,3-dimethylbutan-2-ol
CID 115401141
2,5-difluorobenzenesulfonic acid;hydrochloride
CID 174777821
2-(2,5-difluorophenyl)-2-fluoropropan-1-ol
CID 105425213
2-(2,5-difluorophenyl)-2-methylbutanoyl chloride
CID 117047827
N-tert-butyl-2,5-difluorobenzenesulfonamide
CID 17375863
1-amino-2-(2,5-difluorophenyl)propan-2-ol
CID 62773185
4-(2,5-difluorophenyl)heptan-4-ol
CID 114866152
2-(2,5-difluorophenyl)-N',2-dimethylpropanehydrazide
CID 116847169
5-(4-chlorophenyl)sulfonyl-5-(2,5-difluorophenyl)hexan-1-ol
CID 23028783
2-tert-butyl-4-fluoro-1-methylsulfonylbenzene
CID 129167909
1-(3-chlorophenyl)-1-(2,5-difluorophenyl)ethanol
CID 62802085

Frequently Asked Questions

What is the IUPAC name of bis(2,5-difluorophenyl)methanedisulfonic acid?
The IUPAC name of bis(2,5-difluorophenyl)methanedisulfonic acid (CID 90187825) is bis(2,5-difluorophenyl)methanedisulfonic acid.
What is the SMILES notation for bis(2,5-difluorophenyl)methanedisulfonic acid?
The canonical SMILES for bis(2,5-difluorophenyl)methanedisulfonic acid is O=S(=O)(O)C(c1cc(F)ccc1F)(c1cc(F)ccc1F)S(=O)(=O)O.
What is the InChIKey of bis(2,5-difluorophenyl)methanedisulfonic acid?
The InChIKey is JYEHRFRPQQBSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4O6S2/c14-7-1-3-11(16)9(5-7)13(24(18,19)20,25(21,22)23)10-6-8(15)2-4-12(10)17/h1-6H,(H,18,19,20)(H,21,22,23).
What are the key properties of bis(2,5-difluorophenyl)methanedisulfonic acid?
bis(2,5-difluorophenyl)methanedisulfonic acid has a molecular weight of 400.33 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-difluorophenyl)methanedisulfonic acid is sourced from PubChem (CID 90187825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).