1-methylsulfonylpiperidin-4-olate

C6H12NO3S- — CID 123840646

IUPAC1-methylsulfonylpiperidin-4-olate
SMILESCS(=O)(=O)N1CCC([O-])CC1
InChIInChI=1S/C6H12NO3S/c1-11(9,10)7-4-2-6(8)3-5-7/h6H,2-5H2,1H3/q-1
InChIKeyBPXHXESIIUFRMI-UHFFFAOYSA-N
MW178.23 g/mol
LogP-1.23
Rot. Bonds1

About 1-methylsulfonylpiperidin-4-olate

1-methylsulfonylpiperidin-4-olate (PubChem CID 123840646) has the molecular formula C6H12NO3S- and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-methylsulfonylpiperidin-4-olate.

Molecular Properties

Compound Name1-methylsulfonylpiperidin-4-olate
PubChem CID123840646
Molecular FormulaC6H12NO3S-
Molecular Weight178.23 g/mol
Exact Mass178.05
IUPAC Name1-methylsulfonylpiperidin-4-olate
SMILESCS(=O)(=O)N1CCC([O-])CC1
InChIInChI=1S/C6H12NO3S/c1-11(9,10)7-4-2-6(8)3-5-7/h6H,2-5H2,1H3/q-1
InChIKeyBPXHXESIIUFRMI-UHFFFAOYSA-N
XLogP-1.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-1.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylpiperidin-4-olate?
The IUPAC name of 1-methylsulfonylpiperidin-4-olate (CID 123840646) is 1-methylsulfonylpiperidin-4-olate.
What is the SMILES notation for 1-methylsulfonylpiperidin-4-olate?
The canonical SMILES for 1-methylsulfonylpiperidin-4-olate is CS(=O)(=O)N1CCC([O-])CC1.
What is the InChIKey of 1-methylsulfonylpiperidin-4-olate?
The InChIKey is BPXHXESIIUFRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NO3S/c1-11(9,10)7-4-2-6(8)3-5-7/h6H,2-5H2,1H3/q-1.
What are the key properties of 1-methylsulfonylpiperidin-4-olate?
1-methylsulfonylpiperidin-4-olate has a molecular weight of 178.23 g/mol, XLogP of -1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylpiperidin-4-olate is sourced from PubChem (CID 123840646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).