sodium 1-benzoylpiperidine-3-sulfinate

C12H14NNaO3S — CID 165454380

IUPACsodium 1-benzoylpiperidine-3-sulfinate
SMILESO=C(c1ccccc1)N1CCCC(S(=O)[O-])C1.[Na+]
InChIInChI=1S/C12H15NO3S.Na/c14-12(10-5-2-1-3-6-10)13-8-4-7-11(9-13)17(15)16;/h1-3,5-6,11H,4,7-9H2,(H,15,16);/q;+1/p-1
InChIKeyJDCWSSOYXAKCOK-UHFFFAOYSA-M
MW275.30 g/mol
LogP-1.83
Rot. Bonds2

About sodium 1-benzoylpiperidine-3-sulfinate

sodium 1-benzoylpiperidine-3-sulfinate (PubChem CID 165454380) has the molecular formula C12H14NNaO3S and a molecular weight of 275.30 g/mol. Its IUPAC name is sodium 1-benzoylpiperidine-3-sulfinate.

Molecular Properties

Compound Namesodium 1-benzoylpiperidine-3-sulfinate
PubChem CID165454380
Molecular FormulaC12H14NNaO3S
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Namesodium 1-benzoylpiperidine-3-sulfinate
SMILESO=C(c1ccccc1)N1CCCC(S(=O)[O-])C1.[Na+]
InChIInChI=1S/C12H15NO3S.Na/c14-12(10-5-2-1-3-6-10)13-8-4-7-11(9-13)17(15)16;/h1-3,5-6,11H,4,7-9H2,(H,15,16);/q;+1/p-1
InChIKeyJDCWSSOYXAKCOK-UHFFFAOYSA-M
XLogP-1.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-1.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoropiperidin-1-yl)-phenylmethanone
CID 167717341
1-benzoylpiperidine-3-carbonyl chloride
CID 15718173
(5-hydroxyazocan-1-yl)-phenylmethanone
CID 165346872
1-benzoylpiperidine-3-sulfonyl chloride
CID 75480400
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
phenyl-(3-pyrrolidin-1-ylsulfonylpiperidin-1-yl)methanone
CID 75474346
4-amino-1-benzoylazepane-3-carbaldehyde
CID 174444263
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
[3-[3-(dimethylamino)pyrazin-2-yl]oxypiperidin-1-yl]-phenylmethanone
CID 91628252
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
(3,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115871745
phenyl-(3-prop-2-enoxypiperidin-1-yl)methanone
CID 42656385

Frequently Asked Questions

What is the IUPAC name of sodium 1-benzoylpiperidine-3-sulfinate?
The IUPAC name of sodium 1-benzoylpiperidine-3-sulfinate (CID 165454380) is sodium 1-benzoylpiperidine-3-sulfinate.
What is the SMILES notation for sodium 1-benzoylpiperidine-3-sulfinate?
The canonical SMILES for sodium 1-benzoylpiperidine-3-sulfinate is O=C(c1ccccc1)N1CCCC(S(=O)[O-])C1.[Na+].
What is the InChIKey of sodium 1-benzoylpiperidine-3-sulfinate?
The InChIKey is JDCWSSOYXAKCOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO3S.Na/c14-12(10-5-2-1-3-6-10)13-8-4-7-11(9-13)17(15)16;/h1-3,5-6,11H,4,7-9H2,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 1-benzoylpiperidine-3-sulfinate?
sodium 1-benzoylpiperidine-3-sulfinate has a molecular weight of 275.30 g/mol, XLogP of -1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-benzoylpiperidine-3-sulfinate is sourced from PubChem (CID 165454380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).