[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C12H20FNO6S — CID 168675147

IUPAC[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC1(C)OCC(CO)(N2CC(CS(=O)(=O)F)CC2=O)CO1
InChIInChI=1S/C12H20FNO6S/c1-11(2)19-7-12(6-15,8-20-11)14-4-9(3-10(14)16)5-21(13,17)18/h9,15H,3-8H2,1-2H3
InChIKeyWXIJZPIRNBBMTN-UHFFFAOYSA-N
MW325.36 g/mol
LogP-0.35
Rot. Bonds4

About [1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675147) has the molecular formula C12H20FNO6S and a molecular weight of 325.36 g/mol. Its IUPAC name is [1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675147
Molecular FormulaC12H20FNO6S
Molecular Weight325.36 g/mol
Exact Mass325.10
IUPAC Name[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC1(C)OCC(CO)(N2CC(CS(=O)(=O)F)CC2=O)CO1
InChIInChI=1S/C12H20FNO6S/c1-11(2)19-7-12(6-15,8-20-11)14-4-9(3-10(14)16)5-21(13,17)18/h9,15H,3-8H2,1-2H3
InChIKeyWXIJZPIRNBBMTN-UHFFFAOYSA-N
XLogP-0.35
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675147) is [1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CC1(C)OCC(CO)(N2CC(CS(=O)(=O)F)CC2=O)CO1.
What is the InChIKey of [1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is WXIJZPIRNBBMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO6S/c1-11(2)19-7-12(6-15,8-20-11)14-4-9(3-10(14)16)5-21(13,17)18/h9,15H,3-8H2,1-2H3.
What are the key properties of [1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 325.36 g/mol, XLogP of -0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).