2,2,2-trifluoroethyl 3-pyrrolidin-1-ylpropane-1-sulfonate

C9H16F3NO3S — CID 90277679

IUPAC2,2,2-trifluoroethyl 3-pyrrolidin-1-ylpropane-1-sulfonate
SMILESO=S(=O)(CCCN1CCCC1)OCC(F)(F)F
InChIInChI=1S/C9H16F3NO3S/c10-9(11,12)8-16-17(14,15)7-3-6-13-4-1-2-5-13/h1-8H2
InChIKeyUTZKNDBFAKVUSU-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.38
Rot. Bonds6

About 2,2,2-trifluoroethyl 3-pyrrolidin-1-ylpropane-1-sulfonate

2,2,2-trifluoroethyl 3-pyrrolidin-1-ylpropane-1-sulfonate (PubChem CID 90277679) has the molecular formula C9H16F3NO3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-pyrrolidin-1-ylpropane-1-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-pyrrolidin-1-ylpropane-1-sulfonate
PubChem CID90277679
Molecular FormulaC9H16F3NO3S
Molecular Weight275.29 g/mol
Exact Mass275.08
IUPAC Name2,2,2-trifluoroethyl 3-pyrrolidin-1-ylpropane-1-sulfonate
SMILESO=S(=O)(CCCN1CCCC1)OCC(F)(F)F
InChIInChI=1S/C9H16F3NO3S/c10-9(11,12)8-16-17(14,15)7-3-6-13-4-1-2-5-13/h1-8H2
InChIKeyUTZKNDBFAKVUSU-UHFFFAOYSA-N
XLogP1.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.38
H-Bond Donors ≤ 50
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 2,2,2-trifluoroethyl 3-pyrrolidin-1-ylpropane-1-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 3-pyrrolidin-1-ylpropane-1-sulfonate (CID 90277679) is 2,2,2-trifluoroethyl 3-pyrrolidin-1-ylpropane-1-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-pyrrolidin-1-ylpropane-1-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-pyrrolidin-1-ylpropane-1-sulfonate is O=S(=O)(CCCN1CCCC1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-pyrrolidin-1-ylpropane-1-sulfonate?
The InChIKey is UTZKNDBFAKVUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3S/c10-9(11,12)8-16-17(14,15)7-3-6-13-4-1-2-5-13/h1-8H2.
What are the key properties of 2,2,2-trifluoroethyl 3-pyrrolidin-1-ylpropane-1-sulfonate?
2,2,2-trifluoroethyl 3-pyrrolidin-1-ylpropane-1-sulfonate has a molecular weight of 275.29 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-pyrrolidin-1-ylpropane-1-sulfonate is sourced from PubChem (CID 90277679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).