1-benzyl-4-hydroxypiperidine-4-sulfonic acid

C12H17NO4S — CID 103574365

IUPAC1-benzyl-4-hydroxypiperidine-4-sulfonic acid
SMILESO=S(=O)(O)C1(O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C12H17NO4S/c14-12(18(15,16)17)6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,16,17)
InChIKeyAPYDZMQXFIJNMY-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.86
Rot. Bonds3

About 1-benzyl-4-hydroxypiperidine-4-sulfonic acid

1-benzyl-4-hydroxypiperidine-4-sulfonic acid (PubChem CID 103574365) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 1-benzyl-4-hydroxypiperidine-4-sulfonic acid.

Molecular Properties

Compound Name1-benzyl-4-hydroxypiperidine-4-sulfonic acid
PubChem CID103574365
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name1-benzyl-4-hydroxypiperidine-4-sulfonic acid
SMILESO=S(=O)(O)C1(O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C12H17NO4S/c14-12(18(15,16)17)6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,16,17)
InChIKeyAPYDZMQXFIJNMY-UHFFFAOYSA-N
XLogP0.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-methylpiperidin-4-ol
CID 10845913
4-(aminomethyl)-1-benzylpiperidin-4-ol;hydrochloride
CID 122236517
1-benzyl-4-(2-phenylethyl)piperidin-4-ol
CID 143477186
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-(1-benzyl-4-hydroxypiperidin-4-yl)propanoic acid
CID 66322768
sodium 1-benzyl-3-hydroxypiperidine-3-sulfonate
CID 103574532
2-(1-benzyl-4-hydroxypiperidin-4-yl)-2,2-difluoroacetic acid
CID 62399064
(1-benzyl-4-methylsulfonylpiperidin-4-yl)methanamine
CID 99997092
(1-benzylpiperidin-4-yl)methanesulfonic acid
CID 150183274
1-benzyl-4-(2-methylpropyl)piperidin-4-ol
CID 83693176
1-benzyl-4-(2-benzylphenyl)piperidin-4-ol;hydrochloride
CID 12563566
2-(1-benzyl-4-hydroxypiperidin-4-yl)-1-phenylethanone;hydrobromide
CID 67119844

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-hydroxypiperidine-4-sulfonic acid?
The IUPAC name of 1-benzyl-4-hydroxypiperidine-4-sulfonic acid (CID 103574365) is 1-benzyl-4-hydroxypiperidine-4-sulfonic acid.
What is the SMILES notation for 1-benzyl-4-hydroxypiperidine-4-sulfonic acid?
The canonical SMILES for 1-benzyl-4-hydroxypiperidine-4-sulfonic acid is O=S(=O)(O)C1(O)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-hydroxypiperidine-4-sulfonic acid?
The InChIKey is APYDZMQXFIJNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c14-12(18(15,16)17)6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,16,17).
What are the key properties of 1-benzyl-4-hydroxypiperidine-4-sulfonic acid?
1-benzyl-4-hydroxypiperidine-4-sulfonic acid has a molecular weight of 271.34 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-hydroxypiperidine-4-sulfonic acid is sourced from PubChem (CID 103574365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).