(1-benzylpiperidin-4-yl)methanesulfonic acid

C13H19NO3S — CID 150183274

IUPAC(1-benzylpiperidin-4-yl)methanesulfonic acid
SMILESO=S(=O)(O)CC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H19NO3S/c15-18(16,17)11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,15,16,17)
InChIKeyFLWLYLZPJJHPLL-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.79
Rot. Bonds4

About (1-benzylpiperidin-4-yl)methanesulfonic acid

(1-benzylpiperidin-4-yl)methanesulfonic acid (PubChem CID 150183274) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methanesulfonic acid.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl)methanesulfonic acid
PubChem CID150183274
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(1-benzylpiperidin-4-yl)methanesulfonic acid
SMILESO=S(=O)(O)CC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H19NO3S/c15-18(16,17)11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,15,16,17)
InChIKeyFLWLYLZPJJHPLL-UHFFFAOYSA-N
XLogP1.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-(benzylsulfonylmethyl)piperidine
CID 18919882
(1-benzylpiperidin-4-yl)methanethiol
CID 88901626
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
1-benzyl-3-ethylpyrrolidine
CID 12648208
2-(1-benzylpiperidin-4-yl)ethanamine;dihydrochloride
CID 17221509
(1-benzylpyrrolidin-3-yl)methanol;hydrochloride
CID 75485238
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
1-benzylpiperidine-4-carbothioic S-acid
CID 154705821
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039
2-[(1-benzylpiperidin-4-yl)methyl]propanedioate;hydrochloride
CID 18386676
1-benzyl-4-methylpiperidin-3-ol;methanesulfonic acid
CID 87886924

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl)methanesulfonic acid?
The IUPAC name of (1-benzylpiperidin-4-yl)methanesulfonic acid (CID 150183274) is (1-benzylpiperidin-4-yl)methanesulfonic acid.
What is the SMILES notation for (1-benzylpiperidin-4-yl)methanesulfonic acid?
The canonical SMILES for (1-benzylpiperidin-4-yl)methanesulfonic acid is O=S(=O)(O)CC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (1-benzylpiperidin-4-yl)methanesulfonic acid?
The InChIKey is FLWLYLZPJJHPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c15-18(16,17)11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,15,16,17).
What are the key properties of (1-benzylpiperidin-4-yl)methanesulfonic acid?
(1-benzylpiperidin-4-yl)methanesulfonic acid has a molecular weight of 269.37 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl)methanesulfonic acid is sourced from PubChem (CID 150183274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).