1-(chloromethylsulfonyl)-4-methoxypiperidine

C7H14ClNO3S — CID 58168414

IUPAC1-(chloromethylsulfonyl)-4-methoxypiperidine
SMILESCOC1CCN(S(=O)(=O)CCl)CC1
InChIInChI=1S/C7H14ClNO3S/c1-12-7-2-4-9(5-3-7)13(10,11)6-8/h7H,2-6H2,1H3
InChIKeyDEWZMEKGQACNBH-UHFFFAOYSA-N
MW227.71 g/mol
LogP0.62
Rot. Bonds3

About 1-(chloromethylsulfonyl)-4-methoxypiperidine

1-(chloromethylsulfonyl)-4-methoxypiperidine (PubChem CID 58168414) has the molecular formula C7H14ClNO3S and a molecular weight of 227.71 g/mol. Its IUPAC name is 1-(chloromethylsulfonyl)-4-methoxypiperidine.

Molecular Properties

Compound Name1-(chloromethylsulfonyl)-4-methoxypiperidine
PubChem CID58168414
Molecular FormulaC7H14ClNO3S
Molecular Weight227.71 g/mol
Exact Mass227.04
IUPAC Name1-(chloromethylsulfonyl)-4-methoxypiperidine
SMILESCOC1CCN(S(=O)(=O)CCl)CC1
InChIInChI=1S/C7H14ClNO3S/c1-12-7-2-4-9(5-3-7)13(10,11)6-8/h7H,2-6H2,1H3
InChIKeyDEWZMEKGQACNBH-UHFFFAOYSA-N
XLogP0.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.71
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-Methoxy-1-(methylsulfonyl)piperidine
CID 5136335
1-Methylpiperidin-4-yl methanesulfonate
CID 4190681
1-(Methylsulfonyl)piperidin-4-yl methanesulfonate
CID 22273065
4-Methoxypiperidine-1-sulfonyl chloride
CID 22276816
1-Methylsulfonyl-4-propan-2-yloxypiperidine
CID 57562792
4-Methylsulfanyloxyperoxy-1-methylsulfonylpiperidine
CID 58896636
4-Ethoxy-1-methylsulfonylpiperidine
CID 61222777
O-(1-methylsulfonylpiperidin-4-yl)hydroxylamine
CID 84114130
1-Methylsulfonyl-4-sulfanyloxypiperidine
CID 89903615
4-Methylsulfanyloxy-1-methylsulfonylpiperidine
CID 123304187
1-Methylsulfonylpiperidin-4-olate
CID 123840646
(1-Methylsulfonylpiperidin-4-yl) hypoiodite
CID 126626498

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethylsulfonyl)-4-methoxypiperidine?
The IUPAC name of 1-(chloromethylsulfonyl)-4-methoxypiperidine (CID 58168414) is 1-(chloromethylsulfonyl)-4-methoxypiperidine.
What is the SMILES notation for 1-(chloromethylsulfonyl)-4-methoxypiperidine?
The canonical SMILES for 1-(chloromethylsulfonyl)-4-methoxypiperidine is COC1CCN(S(=O)(=O)CCl)CC1.
What is the InChIKey of 1-(chloromethylsulfonyl)-4-methoxypiperidine?
The InChIKey is DEWZMEKGQACNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNO3S/c1-12-7-2-4-9(5-3-7)13(10,11)6-8/h7H,2-6H2,1H3.
What are the key properties of 1-(chloromethylsulfonyl)-4-methoxypiperidine?
1-(chloromethylsulfonyl)-4-methoxypiperidine has a molecular weight of 227.71 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethylsulfonyl)-4-methoxypiperidine is sourced from PubChem (CID 58168414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).