sodium 1-benzyl-3-hydroxypiperidine-3-sulfonate

C12H16NNaO4S — CID 103574532

IUPACsodium 1-benzyl-3-hydroxypiperidine-3-sulfonate
SMILESO=S(=O)([O-])C1(O)CCCN(Cc2ccccc2)C1.[Na+]
InChIInChI=1S/C12H17NO4S.Na/c14-12(18(15,16)17)7-4-8-13(10-12)9-11-5-2-1-3-6-11;/h1-3,5-6,14H,4,7-10H2,(H,15,16,17);/q;+1/p-1
InChIKeyYETDQQWZYVCQDZ-UHFFFAOYSA-M
MW293.32 g/mol
LogP-2.48
Rot. Bonds3

About sodium 1-benzyl-3-hydroxypiperidine-3-sulfonate

sodium 1-benzyl-3-hydroxypiperidine-3-sulfonate (PubChem CID 103574532) has the molecular formula C12H16NNaO4S and a molecular weight of 293.32 g/mol. Its IUPAC name is sodium 1-benzyl-3-hydroxypiperidine-3-sulfonate.

Molecular Properties

Compound Namesodium 1-benzyl-3-hydroxypiperidine-3-sulfonate
PubChem CID103574532
Molecular FormulaC12H16NNaO4S
Molecular Weight293.32 g/mol
Exact Mass293.07
IUPAC Namesodium 1-benzyl-3-hydroxypiperidine-3-sulfonate
SMILESO=S(=O)([O-])C1(O)CCCN(Cc2ccccc2)C1.[Na+]
InChIInChI=1S/C12H17NO4S.Na/c14-12(18(15,16)17)7-4-8-13(10-12)9-11-5-2-1-3-6-11;/h1-3,5-6,14H,4,7-10H2,(H,15,16,17);/q;+1/p-1
InChIKeyYETDQQWZYVCQDZ-UHFFFAOYSA-M
XLogP-2.48
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-2.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-methylpiperidin-3-ol
CID 15283107
1-benzyl-3-(methylamino)piperidine-3-carboxylic acid
CID 43753689
1-benzyl-4-hydroxypiperidine-4-sulfonic acid
CID 103574365
[(3S)-3-amino-1-benzylpiperidin-3-yl]methanol
CID 51892328
3-amino-1-benzylpiperidine-3-carboxamide
CID 60795458
(3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane
CID 92976100
1-benzyl-3-fluoro-3-methylpiperidine
CID 136545779
(3S)-1-benzyl-3-bromo-3-methylpiperidine
CID 97176093
(3S)-1-benzyl-3-methylpiperidine-3-thiol
CID 97176105
1-benzyl-3-hydroxypiperidine-3-carboxylic acid;methane;methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate
CID 158643685
(4R,5S)-7-benzyl-7-azaspiro[4.5]decane-4-carboxylic acid
CID 15517982
1-benzyl-3-(4-fluorophenyl)piperidin-3-ol;hydrochloride
CID 139758416

Frequently Asked Questions

What is the IUPAC name of sodium 1-benzyl-3-hydroxypiperidine-3-sulfonate?
The IUPAC name of sodium 1-benzyl-3-hydroxypiperidine-3-sulfonate (CID 103574532) is sodium 1-benzyl-3-hydroxypiperidine-3-sulfonate.
What is the SMILES notation for sodium 1-benzyl-3-hydroxypiperidine-3-sulfonate?
The canonical SMILES for sodium 1-benzyl-3-hydroxypiperidine-3-sulfonate is O=S(=O)([O-])C1(O)CCCN(Cc2ccccc2)C1.[Na+].
What is the InChIKey of sodium 1-benzyl-3-hydroxypiperidine-3-sulfonate?
The InChIKey is YETDQQWZYVCQDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17NO4S.Na/c14-12(18(15,16)17)7-4-8-13(10-12)9-11-5-2-1-3-6-11;/h1-3,5-6,14H,4,7-10H2,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 1-benzyl-3-hydroxypiperidine-3-sulfonate?
sodium 1-benzyl-3-hydroxypiperidine-3-sulfonate has a molecular weight of 293.32 g/mol, XLogP of -2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-benzyl-3-hydroxypiperidine-3-sulfonate is sourced from PubChem (CID 103574532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).