pyrrolidin-3-yl 2-(4-fluorophenyl)ethanesulfonate

C12H16FNO3S — CID 90700614

IUPACpyrrolidin-3-yl 2-(4-fluorophenyl)ethanesulfonate
SMILESO=S(=O)(CCc1ccc(F)cc1)OC1CCNC1
InChIInChI=1S/C12H16FNO3S/c13-11-3-1-10(2-4-11)6-8-18(15,16)17-12-5-7-14-9-12/h1-4,12,14H,5-9H2
InChIKeyAXJPCAPLIFGRQR-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.08
Rot. Bonds5

About pyrrolidin-3-yl 2-(4-fluorophenyl)ethanesulfonate

pyrrolidin-3-yl 2-(4-fluorophenyl)ethanesulfonate (PubChem CID 90700614) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is pyrrolidin-3-yl 2-(4-fluorophenyl)ethanesulfonate.

Molecular Properties

Compound Namepyrrolidin-3-yl 2-(4-fluorophenyl)ethanesulfonate
PubChem CID90700614
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Namepyrrolidin-3-yl 2-(4-fluorophenyl)ethanesulfonate
SMILESO=S(=O)(CCc1ccc(F)cc1)OC1CCNC1
InChIInChI=1S/C12H16FNO3S/c13-11-3-1-10(2-4-11)6-8-18(15,16)17-12-5-7-14-9-12/h1-4,12,14H,5-9H2
InChIKeyAXJPCAPLIFGRQR-UHFFFAOYSA-N
XLogP1.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.08
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 pyrrolidin-3-yl 2-(4-fluorophenyl)ethanesulfonate?
The IUPAC name of pyrrolidin-3-yl 2-(4-fluorophenyl)ethanesulfonate (CID 90700614) is pyrrolidin-3-yl 2-(4-fluorophenyl)ethanesulfonate.
What is the SMILES notation for pyrrolidin-3-yl 2-(4-fluorophenyl)ethanesulfonate?
The canonical SMILES for pyrrolidin-3-yl 2-(4-fluorophenyl)ethanesulfonate is O=S(=O)(CCc1ccc(F)cc1)OC1CCNC1.
What is the InChIKey of pyrrolidin-3-yl 2-(4-fluorophenyl)ethanesulfonate?
The InChIKey is AXJPCAPLIFGRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c13-11-3-1-10(2-4-11)6-8-18(15,16)17-12-5-7-14-9-12/h1-4,12,14H,5-9H2.
What are the key properties of pyrrolidin-3-yl 2-(4-fluorophenyl)ethanesulfonate?
pyrrolidin-3-yl 2-(4-fluorophenyl)ethanesulfonate has a molecular weight of 273.33 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-3-yl 2-(4-fluorophenyl)ethanesulfonate is sourced from PubChem (CID 90700614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).