methanol;1-methylpiperidine-4,4-diol;methylsulfonylbenzene

C14H25NO5S — CID 91503823

IUPACmethanol;1-methylpiperidine-4,4-diol;methylsulfonylbenzene
SMILESCN1CCC(O)(O)CC1.CO.CS(=O)(=O)c1ccccc1
InChIInChI=1S/C7H8O2S.C6H13NO2.CH4O/c1-10(8,9)7-5-3-2-4-6-7;1-7-4-2-6(8,9)3-5-7;1-2/h2-6H,1H3;8-9H,2-5H2,1H3;2H,1H3
InChIKeyZROOVDFEYBIGLZ-UHFFFAOYSA-N
MW319.42 g/mol
LogP0.09
Rot. Bonds1

About methanol;1-methylpiperidine-4,4-diol;methylsulfonylbenzene

methanol;1-methylpiperidine-4,4-diol;methylsulfonylbenzene (PubChem CID 91503823) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is methanol;1-methylpiperidine-4,4-diol;methylsulfonylbenzene.

Molecular Properties

Compound Namemethanol;1-methylpiperidine-4,4-diol;methylsulfonylbenzene
PubChem CID91503823
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Namemethanol;1-methylpiperidine-4,4-diol;methylsulfonylbenzene
SMILESCN1CCC(O)(O)CC1.CO.CS(=O)(=O)c1ccccc1
InChIInChI=1S/C7H8O2S.C6H13NO2.CH4O/c1-10(8,9)7-5-3-2-4-6-7;1-7-4-2-6(8,9)3-5-7;1-2/h2-6H,1H3;8-9H,2-5H2,1H3;2H,1H3
InChIKeyZROOVDFEYBIGLZ-UHFFFAOYSA-N
XLogP0.09
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanol;1-methylpiperidine-4,4-diol;methylsulfonylbenzene?
The IUPAC name of methanol;1-methylpiperidine-4,4-diol;methylsulfonylbenzene (CID 91503823) is methanol;1-methylpiperidine-4,4-diol;methylsulfonylbenzene.
What is the SMILES notation for methanol;1-methylpiperidine-4,4-diol;methylsulfonylbenzene?
The canonical SMILES for methanol;1-methylpiperidine-4,4-diol;methylsulfonylbenzene is CN1CCC(O)(O)CC1.CO.CS(=O)(=O)c1ccccc1.
What is the InChIKey of methanol;1-methylpiperidine-4,4-diol;methylsulfonylbenzene?
The InChIKey is ZROOVDFEYBIGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S.C6H13NO2.CH4O/c1-10(8,9)7-5-3-2-4-6-7;1-7-4-2-6(8,9)3-5-7;1-2/h2-6H,1H3;8-9H,2-5H2,1H3;2H,1H3.
What are the key properties of methanol;1-methylpiperidine-4,4-diol;methylsulfonylbenzene?
methanol;1-methylpiperidine-4,4-diol;methylsulfonylbenzene has a molecular weight of 319.42 g/mol, XLogP of 0.09, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;1-methylpiperidine-4,4-diol;methylsulfonylbenzene is sourced from PubChem (CID 91503823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).