fluoro difluoro-(2-methylpyrrolidin-1-yl)methanesulfonate

C6H10F3NO3S — CID 87457547

IUPACfluoro difluoro-(2-methylpyrrolidin-1-yl)methanesulfonate
SMILESCC1CCCN1C(F)(F)S(=O)(=O)OF
InChIInChI=1S/C6H10F3NO3S/c1-5-3-2-4-10(5)6(7,8)14(11,12)13-9/h5H,2-4H2,1H3
InChIKeyWRLKFENUSIKPHY-UHFFFAOYSA-N
MW233.21 g/mol
LogP1.25
Rot. Bonds3

About fluoro difluoro-(2-methylpyrrolidin-1-yl)methanesulfonate

fluoro difluoro-(2-methylpyrrolidin-1-yl)methanesulfonate (PubChem CID 87457547) has the molecular formula C6H10F3NO3S and a molecular weight of 233.21 g/mol. Its IUPAC name is fluoro difluoro-(2-methylpyrrolidin-1-yl)methanesulfonate.

Molecular Properties

Compound Namefluoro difluoro-(2-methylpyrrolidin-1-yl)methanesulfonate
PubChem CID87457547
Molecular FormulaC6H10F3NO3S
Molecular Weight233.21 g/mol
Exact Mass233.03
IUPAC Namefluoro difluoro-(2-methylpyrrolidin-1-yl)methanesulfonate
SMILESCC1CCCN1C(F)(F)S(=O)(=O)OF
InChIInChI=1S/C6H10F3NO3S/c1-5-3-2-4-10(5)6(7,8)14(11,12)13-9/h5H,2-4H2,1H3
InChIKeyWRLKFENUSIKPHY-UHFFFAOYSA-N
XLogP1.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoro difluoro-(2-methylpyrrolidin-1-yl)methanesulfonate?
The IUPAC name of fluoro difluoro-(2-methylpyrrolidin-1-yl)methanesulfonate (CID 87457547) is fluoro difluoro-(2-methylpyrrolidin-1-yl)methanesulfonate.
What is the SMILES notation for fluoro difluoro-(2-methylpyrrolidin-1-yl)methanesulfonate?
The canonical SMILES for fluoro difluoro-(2-methylpyrrolidin-1-yl)methanesulfonate is CC1CCCN1C(F)(F)S(=O)(=O)OF.
What is the InChIKey of fluoro difluoro-(2-methylpyrrolidin-1-yl)methanesulfonate?
The InChIKey is WRLKFENUSIKPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO3S/c1-5-3-2-4-10(5)6(7,8)14(11,12)13-9/h5H,2-4H2,1H3.
What are the key properties of fluoro difluoro-(2-methylpyrrolidin-1-yl)methanesulfonate?
fluoro difluoro-(2-methylpyrrolidin-1-yl)methanesulfonate has a molecular weight of 233.21 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro difluoro-(2-methylpyrrolidin-1-yl)methanesulfonate is sourced from PubChem (CID 87457547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).