(1-methylsulfonylpiperidin-4-yl) methanesulfonate

C7H15NO5S2 — CID 22273065

IUPAC(1-methylsulfonylpiperidin-4-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C7H15NO5S2/c1-14(9,10)8-5-3-7(4-6-8)13-15(2,11)12/h7H,3-6H2,1-2H3
InChIKeyRZSGOICFHBXNOQ-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.61
Rot. Bonds3

About (1-methylsulfonylpiperidin-4-yl) methanesulfonate

(1-methylsulfonylpiperidin-4-yl) methanesulfonate (PubChem CID 22273065) has the molecular formula C7H15NO5S2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (1-methylsulfonylpiperidin-4-yl) methanesulfonate.

Molecular Properties

Compound Name(1-methylsulfonylpiperidin-4-yl) methanesulfonate
PubChem CID22273065
Molecular FormulaC7H15NO5S2
Molecular Weight257.33 g/mol
Exact Mass257.04
IUPAC Name(1-methylsulfonylpiperidin-4-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C7H15NO5S2/c1-14(9,10)8-5-3-7(4-6-8)13-15(2,11)12/h7H,3-6H2,1-2H3
InChIKeyRZSGOICFHBXNOQ-UHFFFAOYSA-N
XLogP-0.61
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-Methanesulfonylpiperidin-4-ol
CID 22272981
4-Methoxy-1-(methylsulfonyl)piperidine
CID 5136335
1-Methylpiperidin-4-yl methanesulfonate
CID 4190681
1-Methylsulfonyl-4-propan-2-yloxypiperidine
CID 57562792
1-(Chloromethylsulfonyl)-4-methoxypiperidine
CID 58168414
4-Methylsulfanyloxyperoxy-1-methylsulfonylpiperidine
CID 58896636
1-(Methoxyperoxysulfanylmethylsulfonyl)piperidine
CID 59254161
4-Ethoxy-1-methylsulfonylpiperidine
CID 61222777
O-(1-methylsulfonylpiperidin-4-yl)hydroxylamine
CID 84114130
Methanesulfonic acid 1-methoxy-piperidin-4-yl ester
CID 86663299
CID 88939017
CID 88939017
1-Methylsulfonyl-4-sulfanyloxypiperidine
CID 89903615

Frequently Asked Questions

What is the IUPAC name of (1-methylsulfonylpiperidin-4-yl) methanesulfonate?
The IUPAC name of (1-methylsulfonylpiperidin-4-yl) methanesulfonate (CID 22273065) is (1-methylsulfonylpiperidin-4-yl) methanesulfonate.
What is the SMILES notation for (1-methylsulfonylpiperidin-4-yl) methanesulfonate?
The canonical SMILES for (1-methylsulfonylpiperidin-4-yl) methanesulfonate is CS(=O)(=O)OC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (1-methylsulfonylpiperidin-4-yl) methanesulfonate?
The InChIKey is RZSGOICFHBXNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO5S2/c1-14(9,10)8-5-3-7(4-6-8)13-15(2,11)12/h7H,3-6H2,1-2H3.
What are the key properties of (1-methylsulfonylpiperidin-4-yl) methanesulfonate?
(1-methylsulfonylpiperidin-4-yl) methanesulfonate has a molecular weight of 257.33 g/mol, XLogP of -0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonylpiperidin-4-yl) methanesulfonate is sourced from PubChem (CID 22273065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).