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

C11H18ClNO5S — CID 168672673

IUPAC[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCC1(C)OCC(N2CC(CS(=O)(=O)Cl)CC2=O)CO1
InChIInChI=1S/C11H18ClNO5S/c1-11(2)17-5-9(6-18-11)13-4-8(3-10(13)14)7-19(12,15)16/h8-9H,3-7H2,1-2H3
InChIKeySRDUJEBWOCKYSW-UHFFFAOYSA-N
MW311.79 g/mol
LogP0.56
Rot. Bonds3

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

[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168672673) has the molecular formula C11H18ClNO5S and a molecular weight of 311.79 g/mol. Its IUPAC name is [1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168672673
Molecular FormulaC11H18ClNO5S
Molecular Weight311.79 g/mol
Exact Mass311.06
IUPAC Name[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCC1(C)OCC(N2CC(CS(=O)(=O)Cl)CC2=O)CO1
InChIInChI=1S/C11H18ClNO5S/c1-11(2)17-5-9(6-18-11)13-4-8(3-10(13)14)7-19(12,15)16/h8-9H,3-7H2,1-2H3
InChIKeySRDUJEBWOCKYSW-UHFFFAOYSA-N
XLogP0.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168672673) is [1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is CC1(C)OCC(N2CC(CS(=O)(=O)Cl)CC2=O)CO1.
What is the InChIKey of [1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is SRDUJEBWOCKYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO5S/c1-11(2)17-5-9(6-18-11)13-4-8(3-10(13)14)7-19(12,15)16/h8-9H,3-7H2,1-2H3.
What are the key properties of [1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 311.79 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168672673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).