1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate

C3F7O3S- — CID 22590823

IUPAC1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C3HF7O3S/c4-1(5,2(6,7)8)3(9,10)14(11,12)13/h(H,11,12,13)/p-1
InChIKeyXBWQFDNGNOOMDZ-UHFFFAOYSA-M
MW249.08 g/mol
LogP1.32
Rot. Bonds2

About 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate

1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate (PubChem CID 22590823) has the molecular formula C3F7O3S- and a molecular weight of 249.08 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
PubChem CID22590823
Molecular FormulaC3F7O3S-
Molecular Weight249.08 g/mol
Exact Mass248.95
IUPAC Name1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C3HF7O3S/c4-1(5,2(6,7)8)3(9,10)14(11,12)13/h(H,11,12,13)/p-1
InChIKeyXBWQFDNGNOOMDZ-UHFFFAOYSA-M
XLogP1.32
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate (CID 22590823) is 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The InChIKey is XBWQFDNGNOOMDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C3HF7O3S/c4-1(5,2(6,7)8)3(9,10)14(11,12)13/h(H,11,12,13)/p-1.
What are the key properties of 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate has a molecular weight of 249.08 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate is sourced from PubChem (CID 22590823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).