[1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C12H22FNO4S — CID 168675137

IUPAC[1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC(C)(CO)CCCN1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H22FNO4S/c1-12(2,9-15)4-3-5-14-7-10(6-11(14)16)8-19(13,17)18/h10,15H,3-9H2,1-2H3
InChIKeyDYULYVASLJIVIW-UHFFFAOYSA-N
MW295.38 g/mol
LogP0.93
Rot. Bonds7

About [1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675137) has the molecular formula C12H22FNO4S and a molecular weight of 295.38 g/mol. Its IUPAC name is [1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675137
Molecular FormulaC12H22FNO4S
Molecular Weight295.38 g/mol
Exact Mass295.13
IUPAC Name[1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC(C)(CO)CCCN1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H22FNO4S/c1-12(2,9-15)4-3-5-14-7-10(6-11(14)16)8-19(13,17)18/h10,15H,3-9H2,1-2H3
InChIKeyDYULYVASLJIVIW-UHFFFAOYSA-N
XLogP0.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675137) is [1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CC(C)(CO)CCCN1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is DYULYVASLJIVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO4S/c1-12(2,9-15)4-3-5-14-7-10(6-11(14)16)8-19(13,17)18/h10,15H,3-9H2,1-2H3.
What are the key properties of [1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 295.38 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).