(1-methylsulfonylpiperidin-2-yl)methyl methanesulfonate

C8H17NO5S2 — CID 118950105

IUPAC(1-methylsulfonylpiperidin-2-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCCCN1S(C)(=O)=O
InChIInChI=1S/C8H17NO5S2/c1-15(10,11)9-6-4-3-5-8(9)7-14-16(2,12)13/h8H,3-7H2,1-2H3
InChIKeyZPRYLNQCULAFHO-UHFFFAOYSA-N
MW271.36 g/mol
LogP-0.22
Rot. Bonds4

About (1-methylsulfonylpiperidin-2-yl)methyl methanesulfonate

(1-methylsulfonylpiperidin-2-yl)methyl methanesulfonate (PubChem CID 118950105) has the molecular formula C8H17NO5S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (1-methylsulfonylpiperidin-2-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(1-methylsulfonylpiperidin-2-yl)methyl methanesulfonate
PubChem CID118950105
Molecular FormulaC8H17NO5S2
Molecular Weight271.36 g/mol
Exact Mass271.05
IUPAC Name(1-methylsulfonylpiperidin-2-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCCCN1S(C)(=O)=O
InChIInChI=1S/C8H17NO5S2/c1-15(10,11)9-6-4-3-5-8(9)7-14-16(2,12)13/h8H,3-7H2,1-2H3
InChIKeyZPRYLNQCULAFHO-UHFFFAOYSA-N
XLogP-0.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-0.22
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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Frequently Asked Questions

What is the IUPAC name of (1-methylsulfonylpiperidin-2-yl)methyl methanesulfonate?
The IUPAC name of (1-methylsulfonylpiperidin-2-yl)methyl methanesulfonate (CID 118950105) is (1-methylsulfonylpiperidin-2-yl)methyl methanesulfonate.
What is the SMILES notation for (1-methylsulfonylpiperidin-2-yl)methyl methanesulfonate?
The canonical SMILES for (1-methylsulfonylpiperidin-2-yl)methyl methanesulfonate is CS(=O)(=O)OCC1CCCCN1S(C)(=O)=O.
What is the InChIKey of (1-methylsulfonylpiperidin-2-yl)methyl methanesulfonate?
The InChIKey is ZPRYLNQCULAFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO5S2/c1-15(10,11)9-6-4-3-5-8(9)7-14-16(2,12)13/h8H,3-7H2,1-2H3.
What are the key properties of (1-methylsulfonylpiperidin-2-yl)methyl methanesulfonate?
(1-methylsulfonylpiperidin-2-yl)methyl methanesulfonate has a molecular weight of 271.36 g/mol, XLogP of -0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonylpiperidin-2-yl)methyl methanesulfonate is sourced from PubChem (CID 118950105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).