1-(3-chloro-5-fluoro-4-pyridinyl)piperidine-4-sulfinate

C10H11ClFN2O2S- — CID 175054337

IUPAC1-(3-chloro-5-fluoro-4-pyridinyl)piperidine-4-sulfinate
SMILESO=S([O-])C1CCN(c2c(F)cncc2Cl)CC1
InChIInChI=1S/C10H12ClFN2O2S/c11-8-5-13-6-9(12)10(8)14-3-1-7(2-4-14)17(15)16/h5-7H,1-4H2,(H,15,16)/p-1
InChIKeyHXYWXILJGKXVBF-UHFFFAOYSA-M
MW277.73 g/mol
LogP1.72
Rot. Bonds2

About 1-(3-chloro-5-fluoro-4-pyridinyl)piperidine-4-sulfinate

1-(3-chloro-5-fluoro-4-pyridinyl)piperidine-4-sulfinate (PubChem CID 175054337) has the molecular formula C10H11ClFN2O2S- and a molecular weight of 277.73 g/mol. Its IUPAC name is 1-(3-chloro-5-fluoro-4-pyridinyl)piperidine-4-sulfinate.

Molecular Properties

Compound Name1-(3-chloro-5-fluoro-4-pyridinyl)piperidine-4-sulfinate
PubChem CID175054337
Molecular FormulaC10H11ClFN2O2S-
Molecular Weight277.73 g/mol
Exact Mass277.02
IUPAC Name1-(3-chloro-5-fluoro-4-pyridinyl)piperidine-4-sulfinate
SMILESO=S([O-])C1CCN(c2c(F)cncc2Cl)CC1
InChIInChI=1S/C10H12ClFN2O2S/c11-8-5-13-6-9(12)10(8)14-3-1-7(2-4-14)17(15)16/h5-7H,1-4H2,(H,15,16)/p-1
InChIKeyHXYWXILJGKXVBF-UHFFFAOYSA-M
XLogP1.72
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluoro-4-pyridinyl)piperidine-4-sulfinate?
The IUPAC name of 1-(3-chloro-5-fluoro-4-pyridinyl)piperidine-4-sulfinate (CID 175054337) is 1-(3-chloro-5-fluoro-4-pyridinyl)piperidine-4-sulfinate.
What is the SMILES notation for 1-(3-chloro-5-fluoro-4-pyridinyl)piperidine-4-sulfinate?
The canonical SMILES for 1-(3-chloro-5-fluoro-4-pyridinyl)piperidine-4-sulfinate is O=S([O-])C1CCN(c2c(F)cncc2Cl)CC1.
What is the InChIKey of 1-(3-chloro-5-fluoro-4-pyridinyl)piperidine-4-sulfinate?
The InChIKey is HXYWXILJGKXVBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12ClFN2O2S/c11-8-5-13-6-9(12)10(8)14-3-1-7(2-4-14)17(15)16/h5-7H,1-4H2,(H,15,16)/p-1.
What are the key properties of 1-(3-chloro-5-fluoro-4-pyridinyl)piperidine-4-sulfinate?
1-(3-chloro-5-fluoro-4-pyridinyl)piperidine-4-sulfinate has a molecular weight of 277.73 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluoro-4-pyridinyl)piperidine-4-sulfinate is sourced from PubChem (CID 175054337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).