2-(1-methylpiperidin-3-yl)-2-oxoethanesulfonyl chloride

C8H14ClNO3S — CID 115043394

IUPAC2-(1-methylpiperidin-3-yl)-2-oxoethanesulfonyl chloride
SMILESCN1CCCC(C(=O)CS(=O)(=O)Cl)C1
InChIInChI=1S/C8H14ClNO3S/c1-10-4-2-3-7(5-10)8(11)6-14(9,12)13/h7H,2-6H2,1H3
InChIKeyKRGOTQSLPJNGMD-UHFFFAOYSA-N
MW239.72 g/mol
LogP0.47
Rot. Bonds3

About 2-(1-methylpiperidin-3-yl)-2-oxoethanesulfonyl chloride

2-(1-methylpiperidin-3-yl)-2-oxoethanesulfonyl chloride (PubChem CID 115043394) has the molecular formula C8H14ClNO3S and a molecular weight of 239.72 g/mol. Its IUPAC name is 2-(1-methylpiperidin-3-yl)-2-oxoethanesulfonyl chloride.

Molecular Properties

Compound Name2-(1-methylpiperidin-3-yl)-2-oxoethanesulfonyl chloride
PubChem CID115043394
Molecular FormulaC8H14ClNO3S
Molecular Weight239.72 g/mol
Exact Mass239.04
IUPAC Name2-(1-methylpiperidin-3-yl)-2-oxoethanesulfonyl chloride
SMILESCN1CCCC(C(=O)CS(=O)(=O)Cl)C1
InChIInChI=1S/C8H14ClNO3S/c1-10-4-2-3-7(5-10)8(11)6-14(9,12)13/h7H,2-6H2,1H3
InChIKeyKRGOTQSLPJNGMD-UHFFFAOYSA-N
XLogP0.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.72
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-3-yl)-2-oxoethanesulfonyl chloride?
The IUPAC name of 2-(1-methylpiperidin-3-yl)-2-oxoethanesulfonyl chloride (CID 115043394) is 2-(1-methylpiperidin-3-yl)-2-oxoethanesulfonyl chloride.
What is the SMILES notation for 2-(1-methylpiperidin-3-yl)-2-oxoethanesulfonyl chloride?
The canonical SMILES for 2-(1-methylpiperidin-3-yl)-2-oxoethanesulfonyl chloride is CN1CCCC(C(=O)CS(=O)(=O)Cl)C1.
What is the InChIKey of 2-(1-methylpiperidin-3-yl)-2-oxoethanesulfonyl chloride?
The InChIKey is KRGOTQSLPJNGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO3S/c1-10-4-2-3-7(5-10)8(11)6-14(9,12)13/h7H,2-6H2,1H3.
What are the key properties of 2-(1-methylpiperidin-3-yl)-2-oxoethanesulfonyl chloride?
2-(1-methylpiperidin-3-yl)-2-oxoethanesulfonyl chloride has a molecular weight of 239.72 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-3-yl)-2-oxoethanesulfonyl chloride is sourced from PubChem (CID 115043394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).