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

C6H2F4O6S2 — CID 12504405

IUPAC3,4,5,6-tetrafluorobenzene-1,2-disulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(F)c(F)c1S(=O)(=O)O
InChIInChI=1S/C6H2F4O6S2/c7-1-2(8)4(10)6(18(14,15)16)5(3(1)9)17(11,12)13/h(H,11,12,13)(H,14,15,16)
InChIKeyZEOXEPOAQYDFEH-UHFFFAOYSA-N
MW310.20 g/mol
LogP0.74
Rot. Bonds2

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

3,4,5,6-tetrafluorobenzene-1,2-disulfonic acid (PubChem CID 12504405) has the molecular formula C6H2F4O6S2 and a molecular weight of 310.20 g/mol. Its IUPAC name is 3,4,5,6-tetrafluorobenzene-1,2-disulfonic acid.

Molecular Properties

Compound Name3,4,5,6-tetrafluorobenzene-1,2-disulfonic acid
PubChem CID12504405
Molecular FormulaC6H2F4O6S2
Molecular Weight310.20 g/mol
Exact Mass309.92
IUPAC Name3,4,5,6-tetrafluorobenzene-1,2-disulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(F)c(F)c1S(=O)(=O)O
InChIInChI=1S/C6H2F4O6S2/c7-1-2(8)4(10)6(18(14,15)16)5(3(1)9)17(11,12)13/h(H,11,12,13)(H,14,15,16)
InChIKeyZEOXEPOAQYDFEH-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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3,4,5,6-tetrafluorobenzene-1,2-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrafluorobenzene-1,2-disulfonic acid?
The IUPAC name of 3,4,5,6-tetrafluorobenzene-1,2-disulfonic acid (CID 12504405) is 3,4,5,6-tetrafluorobenzene-1,2-disulfonic acid.
What is the SMILES notation for 3,4,5,6-tetrafluorobenzene-1,2-disulfonic acid?
The canonical SMILES for 3,4,5,6-tetrafluorobenzene-1,2-disulfonic acid is O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1S(=O)(=O)O.
What is the InChIKey of 3,4,5,6-tetrafluorobenzene-1,2-disulfonic acid?
The InChIKey is ZEOXEPOAQYDFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F4O6S2/c7-1-2(8)4(10)6(18(14,15)16)5(3(1)9)17(11,12)13/h(H,11,12,13)(H,14,15,16).
What are the key properties of 3,4,5,6-tetrafluorobenzene-1,2-disulfonic acid?
3,4,5,6-tetrafluorobenzene-1,2-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 3,4,5,6-tetrafluorobenzene-1,2-disulfonic acid is sourced from PubChem (CID 12504405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).