trifluoromethyl pyrrolidine-2-sulfonate

C5H8F3NO3S — CID 174548174

IUPACtrifluoromethyl pyrrolidine-2-sulfonate
SMILESO=S(=O)(OC(F)(F)F)C1CCCN1
InChIInChI=1S/C5H8F3NO3S/c6-5(7,8)12-13(10,11)4-2-1-3-9-4/h4,9H,1-3H2
InChIKeyWQHOVOVODAXNNZ-UHFFFAOYSA-N
MW219.18 g/mol
LogP0.56
Rot. Bonds2

About trifluoromethyl pyrrolidine-2-sulfonate

trifluoromethyl pyrrolidine-2-sulfonate (PubChem CID 174548174) has the molecular formula C5H8F3NO3S and a molecular weight of 219.18 g/mol. Its IUPAC name is trifluoromethyl pyrrolidine-2-sulfonate.

Molecular Properties

Compound Nametrifluoromethyl pyrrolidine-2-sulfonate
PubChem CID174548174
Molecular FormulaC5H8F3NO3S
Molecular Weight219.18 g/mol
Exact Mass219.02
IUPAC Nametrifluoromethyl pyrrolidine-2-sulfonate
SMILESO=S(=O)(OC(F)(F)F)C1CCCN1
InChIInChI=1S/C5H8F3NO3S/c6-5(7,8)12-13(10,11)4-2-1-3-9-4/h4,9H,1-3H2
InChIKeyWQHOVOVODAXNNZ-UHFFFAOYSA-N
XLogP0.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.18
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethyl pyrrolidine-2-sulfonate?
The IUPAC name of trifluoromethyl pyrrolidine-2-sulfonate (CID 174548174) is trifluoromethyl pyrrolidine-2-sulfonate.
What is the SMILES notation for trifluoromethyl pyrrolidine-2-sulfonate?
The canonical SMILES for trifluoromethyl pyrrolidine-2-sulfonate is O=S(=O)(OC(F)(F)F)C1CCCN1.
What is the InChIKey of trifluoromethyl pyrrolidine-2-sulfonate?
The InChIKey is WQHOVOVODAXNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO3S/c6-5(7,8)12-13(10,11)4-2-1-3-9-4/h4,9H,1-3H2.
What are the key properties of trifluoromethyl pyrrolidine-2-sulfonate?
trifluoromethyl pyrrolidine-2-sulfonate has a molecular weight of 219.18 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl pyrrolidine-2-sulfonate is sourced from PubChem (CID 174548174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).