3,3-difluoropyrrolidine-1-sulfonic acid

C4H7F2NO3S — CID 68631833

IUPAC3,3-difluoropyrrolidine-1-sulfonic acid
SMILESO=S(=O)(O)N1CCC(F)(F)C1
InChIInChI=1S/C4H7F2NO3S/c5-4(6)1-2-7(3-4)11(8,9)10/h1-3H2,(H,8,9,10)
InChIKeyVCXCGNOKBLCERZ-UHFFFAOYSA-N
MW187.17 g/mol
LogP0.13
Rot. Bonds1

About 3,3-difluoropyrrolidine-1-sulfonic acid

3,3-difluoropyrrolidine-1-sulfonic acid (PubChem CID 68631833) has the molecular formula C4H7F2NO3S and a molecular weight of 187.17 g/mol. Its IUPAC name is 3,3-difluoropyrrolidine-1-sulfonic acid.

Molecular Properties

Compound Name3,3-difluoropyrrolidine-1-sulfonic acid
PubChem CID68631833
Molecular FormulaC4H7F2NO3S
Molecular Weight187.17 g/mol
Exact Mass187.01
IUPAC Name3,3-difluoropyrrolidine-1-sulfonic acid
SMILESO=S(=O)(O)N1CCC(F)(F)C1
InChIInChI=1S/C4H7F2NO3S/c5-4(6)1-2-7(3-4)11(8,9)10/h1-3H2,(H,8,9,10)
InChIKeyVCXCGNOKBLCERZ-UHFFFAOYSA-N
XLogP0.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoropyrrolidine-1-sulfonic acid?
The IUPAC name of 3,3-difluoropyrrolidine-1-sulfonic acid (CID 68631833) is 3,3-difluoropyrrolidine-1-sulfonic acid.
What is the SMILES notation for 3,3-difluoropyrrolidine-1-sulfonic acid?
The canonical SMILES for 3,3-difluoropyrrolidine-1-sulfonic acid is O=S(=O)(O)N1CCC(F)(F)C1.
What is the InChIKey of 3,3-difluoropyrrolidine-1-sulfonic acid?
The InChIKey is VCXCGNOKBLCERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F2NO3S/c5-4(6)1-2-7(3-4)11(8,9)10/h1-3H2,(H,8,9,10).
What are the key properties of 3,3-difluoropyrrolidine-1-sulfonic acid?
3,3-difluoropyrrolidine-1-sulfonic acid has a molecular weight of 187.17 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoropyrrolidine-1-sulfonic acid is sourced from PubChem (CID 68631833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).