2,3,5,6-tetrafluorobenzene-1,4-disulfonic acid

C6H2F4O6S2 — CID 12504408

IUPAC2,3,5,6-tetrafluorobenzene-1,4-disulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C6H2F4O6S2/c7-1-2(8)6(18(14,15)16)4(10)3(9)5(1)17(11,12)13/h(H,11,12,13)(H,14,15,16)
InChIKeyNJTGUTKEILKNRH-UHFFFAOYSA-N
MW310.20 g/mol
LogP0.74
Rot. Bonds2

About 2,3,5,6-tetrafluorobenzene-1,4-disulfonic acid

2,3,5,6-tetrafluorobenzene-1,4-disulfonic acid (PubChem CID 12504408) has the molecular formula C6H2F4O6S2 and a molecular weight of 310.20 g/mol. Its IUPAC name is 2,3,5,6-tetrafluorobenzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluorobenzene-1,4-disulfonic acid
PubChem CID12504408
Molecular FormulaC6H2F4O6S2
Molecular Weight310.20 g/mol
Exact Mass309.92
IUPAC Name2,3,5,6-tetrafluorobenzene-1,4-disulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C6H2F4O6S2/c7-1-2(8)6(18(14,15)16)4(10)3(9)5(1)17(11,12)13/h(H,11,12,13)(H,14,15,16)
InChIKeyNJTGUTKEILKNRH-UHFFFAOYSA-N
XLogP0.74
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5,6-Pentafluorobenzenesulfonyl chloride
CID 70026
Barium pentafluorobenzenesulphonate
CID 417247
Pentafluorobenzenesulfonyl fluoride
CID 11807055
(Pentafluorophenyl)sulfonylsulfamic acid
CID 44346012
2,3,4,5,6-Pentafluorobenzenesulfonate
CID 6999133
2,3,5,6-Tetrafluorobenzene-1,4-disulfonyl chloride
CID 154708455
3,4,5,6-Tetrafluorobenzene-1,2-disulfonic acid
CID 12504405
2,3,4,5,6-Pentafluorobenzenesulfinic acid
CID 12593849
Barium pentafluorobenzenesulfonate
CID 22251536
2,3,5,6-Tetrafluoro-4-sulfanylbenzene-1-sulfonic acid
CID 59081809
Pentafluorobenzenesulfonyl bromide
CID 85635455
2,3,4,5,6-Pentafluorobenzenesulfinate
CID 15064561

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluorobenzene-1,4-disulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluorobenzene-1,4-disulfonic acid (CID 12504408) is 2,3,5,6-tetrafluorobenzene-1,4-disulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluorobenzene-1,4-disulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluorobenzene-1,4-disulfonic acid is O=S(=O)(O)c1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluorobenzene-1,4-disulfonic acid?
The InChIKey is NJTGUTKEILKNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F4O6S2/c7-1-2(8)6(18(14,15)16)4(10)3(9)5(1)17(11,12)13/h(H,11,12,13)(H,14,15,16).
What are the key properties of 2,3,5,6-tetrafluorobenzene-1,4-disulfonic acid?
2,3,5,6-tetrafluorobenzene-1,4-disulfonic acid has a molecular weight of 310.20 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluorobenzene-1,4-disulfonic acid is sourced from PubChem (CID 12504408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).