3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one

C13H16FNO4S — CID 164639278

IUPAC3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1C[C@H](O)[C@@H](F)C1
InChIInChI=1S/C13H16FNO4S/c14-11-8-15(9-12(11)16)13(17)6-7-20(18,19)10-4-2-1-3-5-10/h1-5,11-12,16H,6-9H2/t11-,12-/m0/s1
InChIKeyYUGOECDLHNZWJZ-RYUDHWBXSA-N
MW301.34 g/mol
LogP0.39
Rot. Bonds4

About 3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 164639278) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one
PubChem CID164639278
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1C[C@H](O)[C@@H](F)C1
InChIInChI=1S/C13H16FNO4S/c14-11-8-15(9-12(11)16)13(17)6-7-20(18,19)10-4-2-1-3-5-10/h1-5,11-12,16H,6-9H2/t11-,12-/m0/s1
InChIKeyYUGOECDLHNZWJZ-RYUDHWBXSA-N
XLogP0.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one (CID 164639278) is 3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1C[C@H](O)[C@@H](F)C1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is YUGOECDLHNZWJZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H16FNO4S/c14-11-8-15(9-12(11)16)13(17)6-7-20(18,19)10-4-2-1-3-5-10/h1-5,11-12,16H,6-9H2/t11-,12-/m0/s1.
What are the key properties of 3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 301.34 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 164639278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).