3,3-difluoro-5-[(1-methylsulfonylpropan-2-ylamino)methyl]oxolan-2-one

C9H15F2NO4S — CID 106492670

IUPAC3,3-difluoro-5-[(1-methylsulfonylpropan-2-ylamino)methyl]oxolan-2-one
SMILESCC(CS(C)(=O)=O)NCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C9H15F2NO4S/c1-6(5-17(2,14)15)12-4-7-3-9(10,11)8(13)16-7/h6-7,12H,3-5H2,1-2H3
InChIKeyNHUPOAKHLBBLFD-UHFFFAOYSA-N
MW271.29 g/mol
LogP-0.04
Rot. Bonds5

About 3,3-difluoro-5-[(1-methylsulfonylpropan-2-ylamino)methyl]oxolan-2-one

3,3-difluoro-5-[(1-methylsulfonylpropan-2-ylamino)methyl]oxolan-2-one (PubChem CID 106492670) has the molecular formula C9H15F2NO4S and a molecular weight of 271.29 g/mol. Its IUPAC name is 3,3-difluoro-5-[(1-methylsulfonylpropan-2-ylamino)methyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-[(1-methylsulfonylpropan-2-ylamino)methyl]oxolan-2-one
PubChem CID106492670
Molecular FormulaC9H15F2NO4S
Molecular Weight271.29 g/mol
Exact Mass271.07
IUPAC Name3,3-difluoro-5-[(1-methylsulfonylpropan-2-ylamino)methyl]oxolan-2-one
SMILESCC(CS(C)(=O)=O)NCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C9H15F2NO4S/c1-6(5-17(2,14)15)12-4-7-3-9(10,11)8(13)16-7/h6-7,12H,3-5H2,1-2H3
InChIKeyNHUPOAKHLBBLFD-UHFFFAOYSA-N
XLogP-0.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-[(1-methylsulfonylpropan-2-ylamino)methyl]oxolan-2-one?
The IUPAC name of 3,3-difluoro-5-[(1-methylsulfonylpropan-2-ylamino)methyl]oxolan-2-one (CID 106492670) is 3,3-difluoro-5-[(1-methylsulfonylpropan-2-ylamino)methyl]oxolan-2-one.
What is the SMILES notation for 3,3-difluoro-5-[(1-methylsulfonylpropan-2-ylamino)methyl]oxolan-2-one?
The canonical SMILES for 3,3-difluoro-5-[(1-methylsulfonylpropan-2-ylamino)methyl]oxolan-2-one is CC(CS(C)(=O)=O)NCC1CC(F)(F)C(=O)O1.
What is the InChIKey of 3,3-difluoro-5-[(1-methylsulfonylpropan-2-ylamino)methyl]oxolan-2-one?
The InChIKey is NHUPOAKHLBBLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO4S/c1-6(5-17(2,14)15)12-4-7-3-9(10,11)8(13)16-7/h6-7,12H,3-5H2,1-2H3.
What are the key properties of 3,3-difluoro-5-[(1-methylsulfonylpropan-2-ylamino)methyl]oxolan-2-one?
3,3-difluoro-5-[(1-methylsulfonylpropan-2-ylamino)methyl]oxolan-2-one has a molecular weight of 271.29 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-[(1-methylsulfonylpropan-2-ylamino)methyl]oxolan-2-one is sourced from PubChem (CID 106492670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).