1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonyl fluoride

C11H18FNO6S — CID 168713551

IUPAC1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCC1(C)OCC(CO)(N2CC(S(=O)(=O)F)CC2=O)CO1
InChIInChI=1S/C11H18FNO6S/c1-10(2)18-6-11(5-14,7-19-10)13-4-8(3-9(13)15)20(12,16)17/h8,14H,3-7H2,1-2H3
InChIKeyHEBQRYWRBXQSDH-UHFFFAOYSA-N
MW311.33 g/mol
LogP-0.60
Rot. Bonds3

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

1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168713551) has the molecular formula C11H18FNO6S and a molecular weight of 311.33 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168713551
Molecular FormulaC11H18FNO6S
Molecular Weight311.33 g/mol
Exact Mass311.08
IUPAC Name1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCC1(C)OCC(CO)(N2CC(S(=O)(=O)F)CC2=O)CO1
InChIInChI=1S/C11H18FNO6S/c1-10(2)18-6-11(5-14,7-19-10)13-4-8(3-9(13)15)20(12,16)17/h8,14H,3-7H2,1-2H3
InChIKeyHEBQRYWRBXQSDH-UHFFFAOYSA-N
XLogP-0.60
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 5-0.60
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-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168713551) is 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonyl fluoride is CC1(C)OCC(CO)(N2CC(S(=O)(=O)F)CC2=O)CO1.
What is the InChIKey of 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is HEBQRYWRBXQSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO6S/c1-10(2)18-6-11(5-14,7-19-10)13-4-8(3-9(13)15)20(12,16)17/h8,14H,3-7H2,1-2H3.
What are the key properties of 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 311.33 g/mol, XLogP of -0.60, 3 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-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).