1,1-difluoroethane-1,2-disulfonic acid

C2H4F2O6S2 — CID 87956747

IUPAC1,1-difluoroethane-1,2-disulfonic acid
SMILESO=S(=O)(O)CC(F)(F)S(=O)(=O)O
InChIInChI=1S/C2H4F2O6S2/c3-2(4,12(8,9)10)1-11(5,6)7/h1H2,(H,5,6,7)(H,8,9,10)
InChIKeyXKGQIUAAIGYTFQ-UHFFFAOYSA-N
MW226.18 g/mol
LogP-0.65
Rot. Bonds3

About 1,1-difluoroethane-1,2-disulfonic acid

1,1-difluoroethane-1,2-disulfonic acid (PubChem CID 87956747) has the molecular formula C2H4F2O6S2 and a molecular weight of 226.18 g/mol. Its IUPAC name is 1,1-difluoroethane-1,2-disulfonic acid.

Molecular Properties

Compound Name1,1-difluoroethane-1,2-disulfonic acid
PubChem CID87956747
Molecular FormulaC2H4F2O6S2
Molecular Weight226.18 g/mol
Exact Mass225.94
IUPAC Name1,1-difluoroethane-1,2-disulfonic acid
SMILESO=S(=O)(O)CC(F)(F)S(=O)(=O)O
InChIInChI=1S/C2H4F2O6S2/c3-2(4,12(8,9)10)1-11(5,6)7/h1H2,(H,5,6,7)(H,8,9,10)
InChIKeyXKGQIUAAIGYTFQ-UHFFFAOYSA-N
XLogP-0.65
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 5-0.65
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

Poly(difluoromethylene), alpha-fluoro-omega-(2-sulfoethyl)-
CID 157411
Ethanesulfonic acid, 2,2,2-trifluoro-
CID 3014047
1,1,2-Trifluoro-2-(pentafluoro-lambda6-sulfanyl)ethanesulfonic acid
CID 14508344
2-Hydroxy-2,2-difluoroethanesulfonic acid
CID 87336752
Zinc 2,2,2-trifluoroethanesulfinate
CID 117064970
1h-Tetra-fluoroethanesulfonic acid dihydrate
CID 129806119
1,1-Difluoro-2-(pentafluoro-lambda6-sulfanyl)ethanesulfonic acid
CID 14508342
2,2,2-Trifluoroethylsulfonyl 2,2,2-trifluoroethanesulfonate
CID 12727408
Trifluoromethylsulfonyl ethanesulfonate
CID 15557269
1,2-Difluoroethanesulfonic acid
CID 17888431
2,2-Difluoroethanesulfonic acid
CID 18318774
4,4,4-Trifluorobutane-1-sulfonic acid
CID 18696191

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroethane-1,2-disulfonic acid?
The IUPAC name of 1,1-difluoroethane-1,2-disulfonic acid (CID 87956747) is 1,1-difluoroethane-1,2-disulfonic acid.
What is the SMILES notation for 1,1-difluoroethane-1,2-disulfonic acid?
The canonical SMILES for 1,1-difluoroethane-1,2-disulfonic acid is O=S(=O)(O)CC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoroethane-1,2-disulfonic acid?
The InChIKey is XKGQIUAAIGYTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4F2O6S2/c3-2(4,12(8,9)10)1-11(5,6)7/h1H2,(H,5,6,7)(H,8,9,10).
What are the key properties of 1,1-difluoroethane-1,2-disulfonic acid?
1,1-difluoroethane-1,2-disulfonic acid has a molecular weight of 226.18 g/mol, XLogP of -0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethane-1,2-disulfonic acid is sourced from PubChem (CID 87956747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).