1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid

C3H2F6O6S2 — CID 14384438

IUPAC1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C3H2F6O6S2/c4-1(5,2(6,7)16(10,11)12)3(8,9)17(13,14)15/h(H,10,11,12)(H,13,14,15)
InChIKeyYTCBGWPJFWWLPI-UHFFFAOYSA-N
MW312.17 g/mol
LogP0.58
Rot. Bonds4

About 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid

1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid (PubChem CID 14384438) has the molecular formula C3H2F6O6S2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid
PubChem CID14384438
Molecular FormulaC3H2F6O6S2
Molecular Weight312.17 g/mol
Exact Mass311.92
IUPAC Name1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C3H2F6O6S2/c4-1(5,2(6,7)16(10,11)12)3(8,9)17(13,14)15/h(H,10,11,12)(H,13,14,15)
InChIKeyYTCBGWPJFWWLPI-UHFFFAOYSA-N
XLogP0.58
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid (CID 14384438) is 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid?
The InChIKey is YTCBGWPJFWWLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F6O6S2/c4-1(5,2(6,7)16(10,11)12)3(8,9)17(13,14)15/h(H,10,11,12)(H,13,14,15).
What are the key properties of 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid?
1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid has a molecular weight of 312.17 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid is sourced from PubChem (CID 14384438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).